REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jsx_1_H DATA FIRST_RESID 2 DATA SEQUENCE GRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.919 3.960 -0.068 0.000 0.244 2 G C 0.000 174.639 174.900 -0.435 0.000 0.946 2 G CA 0.000 44.872 45.100 -0.380 0.000 0.502 3 R N -0.418 119.617 120.500 -0.775 0.000 2.893 3 R HA 0.427 4.726 4.340 -0.068 0.000 0.279 3 R C 0.313 176.470 176.300 -0.237 0.000 1.076 3 R CA -0.034 55.663 56.100 -0.672 0.000 1.203 3 R CB 0.416 29.997 30.300 -1.200 0.000 1.137 3 R HN 0.452 nan 8.270 nan 0.000 0.541 4 R N -0.652 119.829 120.500 -0.030 0.000 2.674 4 R HA 0.668 4.967 4.340 -0.068 0.000 0.266 4 R C -0.873 175.629 176.300 0.336 0.000 1.016 4 R CA -0.613 55.579 56.100 0.153 0.000 1.062 4 R CB 1.843 32.191 30.300 0.080 0.000 1.142 4 R HN 0.672 nan 8.270 nan 0.000 0.517 5 A N 1.388 124.346 122.820 0.230 0.000 2.574 5 A HA 0.595 4.874 4.320 -0.068 0.000 0.297 5 A C -1.898 175.706 177.584 0.033 0.000 1.062 5 A CA -0.636 51.483 52.037 0.137 0.000 0.686 5 A CB 1.619 20.640 19.000 0.037 0.000 1.285 5 A HN 0.544 nan 8.150 nan 0.000 0.403 6 L N 1.977 123.184 121.223 -0.027 0.000 2.410 6 L HA 0.834 5.133 4.340 -0.068 0.000 0.270 6 L C -1.558 175.193 176.870 -0.199 0.000 0.983 6 L CA -0.303 54.487 54.840 -0.082 0.000 0.822 6 L CB 1.412 43.443 42.059 -0.046 0.000 1.285 6 L HN 0.593 nan 8.230 nan 0.000 0.409 7 I N 5.659 126.103 120.570 -0.208 0.000 2.362 7 I HA 0.425 4.554 4.170 -0.068 0.000 0.289 7 I C -0.742 175.175 176.117 -0.334 0.000 0.994 7 I CA -0.957 60.184 61.300 -0.264 0.000 1.158 7 I CB 1.849 39.737 38.000 -0.188 0.000 1.315 7 I HN 0.324 nan 8.210 nan 0.000 0.451 8 V N 7.156 126.782 119.914 -0.480 0.000 2.394 8 V HA 0.407 4.486 4.120 -0.068 0.000 0.282 8 V C -0.305 175.620 176.094 -0.282 0.000 1.031 8 V CA -0.637 61.354 62.300 -0.514 0.000 0.881 8 V CB 1.669 32.987 31.823 -0.842 0.000 0.982 8 V HN 0.475 nan 8.190 nan 0.000 0.451 9 L N 4.709 125.799 121.223 -0.221 0.000 2.349 9 L HA 0.890 5.189 4.340 -0.068 0.000 0.278 9 L C 0.072 176.933 176.870 -0.014 0.000 0.996 9 L CA -0.270 54.520 54.840 -0.083 0.000 0.825 9 L CB 1.636 43.625 42.059 -0.116 0.000 1.243 9 L HN 0.707 nan 8.230 nan 0.000 0.412 10 A N 4.475 127.354 122.820 0.098 0.000 2.644 10 A HA 0.632 4.912 4.320 -0.068 0.000 0.343 10 A C -1.075 176.686 177.584 0.295 0.000 1.324 10 A CA -0.251 51.893 52.037 0.179 0.000 0.846 10 A CB -0.326 18.725 19.000 0.084 0.000 1.128 10 A HN 0.760 nan 8.150 nan 0.000 0.484 11 H N 1.323 120.519 119.070 0.209 0.000 3.137 11 H HA 0.177 4.693 4.556 -0.067 0.000 0.336 11 H C 0.772 175.989 175.328 -0.184 0.000 1.055 11 H CA 0.138 56.193 56.048 0.011 0.000 1.349 11 H CB 2.040 31.821 29.762 0.032 0.000 1.939 11 H HN 0.512 nan 8.280 nan 0.000 0.487 12 S N 2.511 117.918 115.700 -0.489 0.000 2.474 12 S HA -0.015 4.414 4.470 -0.068 0.000 0.235 12 S C 0.262 174.832 174.600 -0.051 0.000 0.997 12 S CA 0.451 58.291 58.200 -0.600 0.000 0.949 12 S CB 0.241 62.860 63.200 -0.968 0.000 0.766 12 S HN 0.461 nan 8.310 nan 0.000 0.517 13 E N 1.218 121.510 120.200 0.152 0.000 2.158 13 E HA 0.353 4.662 4.350 -0.068 0.000 0.271 13 E C 0.289 176.804 176.600 -0.140 0.000 0.911 13 E CA -0.461 55.921 56.400 -0.030 0.000 0.767 13 E CB 1.264 30.944 29.700 -0.034 0.000 1.120 13 E HN 0.349 nan 8.360 nan 0.000 0.405 14 R N 0.700 121.022 120.500 -0.296 0.000 2.148 14 R HA -0.043 4.256 4.340 -0.068 0.000 0.227 14 R C 1.724 177.700 176.300 -0.540 0.000 1.103 14 R CA 0.939 56.528 56.100 -0.852 0.000 0.983 14 R CB -0.112 29.649 30.300 -0.897 0.000 0.874 14 R HN 0.360 nan 8.270 nan 0.000 0.451 15 T N 1.440 115.819 114.554 -0.292 0.000 2.759 15 T HA -0.130 4.179 4.350 -0.068 0.000 0.269 15 T C 1.111 175.724 174.700 -0.145 0.000 1.042 15 T CA 1.403 63.395 62.100 -0.180 0.000 1.140 15 T CB -0.219 68.577 68.868 -0.120 0.000 0.864 15 T HN 0.470 nan 8.240 nan 0.000 0.455 16 S N 0.515 116.087 115.700 -0.215 0.000 2.569 16 S HA 0.052 4.481 4.470 -0.068 0.000 0.274 16 S C 0.834 175.376 174.600 -0.098 0.000 1.353 16 S CA -0.569 57.472 58.200 -0.266 0.000 1.023 16 S CB 0.072 62.752 63.200 -0.866 0.000 0.876 16 S HN 0.297 nan 8.310 nan 0.000 0.540 17 F N 2.471 122.329 119.950 -0.154 0.000 2.293 17 F HA -0.001 4.484 4.527 -0.069 0.000 0.300 17 F C 1.834 177.576 175.800 -0.098 0.000 1.086 17 F CA 1.486 59.429 58.000 -0.095 0.000 1.375 17 F CB -0.696 38.255 39.000 -0.081 0.000 1.045 17 F HN 0.735 nan 8.300 nan 0.000 0.516 18 N N -1.040 117.621 118.700 -0.066 0.000 2.043 18 N HA -0.276 4.423 4.740 -0.068 0.000 0.193 18 N C 1.777 177.199 175.510 -0.147 0.000 1.037 18 N CA 1.746 54.733 53.050 -0.104 0.000 0.851 18 N CB -0.514 37.985 38.487 0.020 0.000 1.027 18 N HN 0.365 nan 8.380 nan 0.000 0.422 19 Y N 1.244 121.400 120.300 -0.241 0.000 2.128 19 Y HA -0.259 4.250 4.550 -0.069 0.000 0.284 19 Y C 2.295 178.077 175.900 -0.195 0.000 1.154 19 Y CA 1.653 59.645 58.100 -0.180 0.000 1.149 19 Y CB -0.371 37.989 38.460 -0.167 0.000 0.976 19 Y HN 0.099 nan 8.280 nan 0.000 0.505 20 A N -0.003 122.790 122.820 -0.045 0.000 1.859 20 A HA -0.328 3.951 4.320 -0.068 0.000 0.217 20 A C 2.229 179.652 177.584 -0.269 0.000 1.198 20 A CA 2.276 54.210 52.037 -0.172 0.000 0.629 20 A CB -1.067 17.735 19.000 -0.329 0.000 0.830 20 A HN 0.577 nan 8.150 nan 0.000 0.446 21 M N 0.050 119.370 119.600 -0.467 0.000 2.089 21 M HA -0.228 4.211 4.480 -0.068 0.000 0.257 21 M C 2.006 178.258 176.300 -0.079 0.000 1.071 21 M CA 2.450 57.550 55.300 -0.335 0.000 1.096 21 M CB -0.448 31.882 32.600 -0.450 0.000 1.330 21 M HN 0.540 nan 8.290 nan 0.000 0.403 22 K N -0.315 119.993 120.400 -0.153 0.000 1.977 22 K HA -0.231 4.048 4.320 -0.068 0.000 0.218 22 K C 1.750 178.273 176.600 -0.127 0.000 1.051 22 K CA 1.972 58.171 56.287 -0.146 0.000 0.953 22 K CB -0.445 31.866 32.500 -0.314 0.000 0.727 22 K HN 0.314 nan 8.250 nan 0.000 0.445 23 E N 0.189 120.286 120.200 -0.173 0.000 2.208 23 E HA -0.251 4.058 4.350 -0.068 0.000 0.202 23 E C 1.879 178.432 176.600 -0.077 0.000 1.014 23 E CA 1.359 57.694 56.400 -0.108 0.000 0.819 23 E CB -0.288 29.388 29.700 -0.040 0.000 0.735 23 E HN 0.515 nan 8.360 nan 0.000 0.469 24 A N 1.378 124.166 122.820 -0.055 0.000 1.873 24 A HA -0.018 4.261 4.320 -0.068 0.000 0.215 24 A C 2.457 179.953 177.584 -0.146 0.000 1.186 24 A CA 1.906 53.913 52.037 -0.050 0.000 0.616 24 A CB -0.538 18.490 19.000 0.045 0.000 0.823 24 A HN 0.290 nan 8.150 nan 0.000 0.442 25 A N -0.003 122.727 122.820 -0.151 0.000 1.858 25 A HA 0.163 4.442 4.320 -0.068 0.000 0.216 25 A C 2.549 179.979 177.584 -0.257 0.000 1.190 25 A CA 2.225 54.061 52.037 -0.335 0.000 0.617 25 A CB -1.248 17.650 19.000 -0.169 0.000 0.827 25 A HN 1.163 nan 8.150 nan 0.000 0.443 26 A N -0.191 122.530 122.820 -0.166 0.000 1.927 26 A HA -0.017 4.262 4.320 -0.068 0.000 0.220 26 A C 2.488 180.001 177.584 -0.118 0.000 1.185 26 A CA 2.797 54.754 52.037 -0.134 0.000 0.639 26 A CB -1.053 17.881 19.000 -0.111 0.000 0.820 26 A HN 1.123 nan 8.150 nan 0.000 0.451 27 A N -0.693 122.058 122.820 -0.115 0.000 1.855 27 A HA 0.328 4.607 4.320 -0.068 0.000 0.213 27 A C 2.514 180.037 177.584 -0.101 0.000 1.195 27 A CA 1.770 53.756 52.037 -0.086 0.000 0.610 27 A CB -1.133 17.826 19.000 -0.068 0.000 0.837 27 A HN 1.183 nan 8.150 nan 0.000 0.444 28 A N -0.743 121.984 122.820 -0.155 0.000 2.070 28 A HA 0.012 4.291 4.320 -0.068 0.000 0.220 28 A C 1.974 179.452 177.584 -0.176 0.000 1.159 28 A CA 1.460 53.395 52.037 -0.169 0.000 0.656 28 A CB -0.421 18.430 19.000 -0.248 0.000 0.800 28 A HN 0.373 nan 8.150 nan 0.000 0.453 29 L N -0.067 121.020 121.223 -0.226 0.000 1.988 29 L HA -0.099 4.200 4.340 -0.068 0.000 0.207 29 L C 2.201 179.095 176.870 0.039 0.000 1.071 29 L CA 2.175 56.881 54.840 -0.224 0.000 0.744 29 L CB -1.283 40.594 42.059 -0.304 0.000 0.893 29 L HN 0.400 nan 8.230 nan 0.000 0.433 30 K N -0.474 119.937 120.400 0.019 0.000 2.442 30 K HA -0.187 4.092 4.320 -0.068 0.000 0.198 30 K C 1.925 178.555 176.600 0.049 0.000 1.044 30 K CA 0.747 57.067 56.287 0.054 0.000 0.948 30 K CB -0.035 32.475 32.500 0.017 0.000 0.762 30 K HN 0.215 nan 8.250 nan 0.000 0.472 31 K N 0.947 121.365 120.400 0.031 0.000 2.186 31 K HA -0.020 4.259 4.320 -0.068 0.000 0.202 31 K C 1.327 177.958 176.600 0.051 0.000 1.052 31 K CA 0.749 57.049 56.287 0.022 0.000 0.965 31 K CB 0.383 32.879 32.500 -0.007 0.000 0.746 31 K HN -0.133 nan 8.250 nan 0.000 0.457 32 K N -0.718 119.750 120.400 0.115 0.000 2.404 32 K HA 0.107 4.386 4.320 -0.068 0.000 0.194 32 K C 0.973 177.650 176.600 0.127 0.000 1.023 32 K CA 0.835 57.215 56.287 0.154 0.000 1.094 32 K CB 1.316 33.969 32.500 0.255 0.000 0.841 32 K HN 0.448 nan 8.250 nan 0.000 0.523 33 G N 0.163 109.033 108.800 0.117 0.000 2.617 33 G HA2 -0.184 3.735 3.960 -0.068 0.000 0.197 33 G HA3 -0.184 3.735 3.960 -0.068 0.000 0.197 33 G C -0.208 174.696 174.900 0.007 0.000 1.017 33 G CA -0.470 44.629 45.100 -0.003 0.000 0.713 33 G HN 0.135 nan 8.290 nan 0.000 0.481 34 W N 1.934 123.189 121.300 -0.074 0.000 2.275 34 W HA 0.484 5.104 4.660 -0.067 0.000 0.353 34 W C 0.939 177.419 176.519 -0.065 0.000 1.277 34 W CA 0.794 58.093 57.345 -0.077 0.000 1.347 34 W CB 0.296 29.710 29.460 -0.076 0.000 1.220 34 W HN 0.296 nan 8.180 nan 0.000 0.613 35 E N 0.111 120.434 120.200 0.205 0.000 2.207 35 E HA 0.555 4.864 4.350 -0.068 0.000 0.270 35 E C -1.753 174.913 176.600 0.110 0.000 0.927 35 E CA -0.662 55.803 56.400 0.108 0.000 0.799 35 E CB 1.731 31.462 29.700 0.052 0.000 1.172 35 E HN 0.214 nan 8.360 nan 0.000 0.404 36 V N 4.499 124.444 119.914 0.052 0.000 2.483 36 V HA 0.332 4.411 4.120 -0.068 0.000 0.297 36 V C -0.301 175.794 176.094 0.002 0.000 1.027 36 V CA -0.730 61.579 62.300 0.016 0.000 0.855 36 V CB 1.509 33.319 31.823 -0.022 0.000 0.995 36 V HN 0.557 nan 8.190 nan 0.000 0.424 37 V N 4.553 124.467 119.914 -0.001 0.000 3.096 37 V HA 0.721 4.801 4.120 -0.068 0.000 0.319 37 V C -0.530 175.542 176.094 -0.037 0.000 1.103 37 V CA -0.211 62.086 62.300 -0.004 0.000 1.016 37 V CB 2.333 34.169 31.823 0.022 0.000 1.090 37 V HN 0.999 nan 8.190 nan 0.000 0.449 38 E N 1.324 121.502 120.200 -0.036 0.000 2.340 38 E HA 0.554 4.863 4.350 -0.068 0.000 0.273 38 E C -1.638 174.923 176.600 -0.065 0.000 0.891 38 E CA -0.548 55.807 56.400 -0.075 0.000 0.757 38 E CB 2.388 32.041 29.700 -0.078 0.000 1.231 38 E HN 0.614 nan 8.360 nan 0.000 0.439 39 S N 1.904 117.528 115.700 -0.127 0.000 2.653 39 S HA 0.131 4.560 4.470 -0.068 0.000 0.272 39 S C -0.919 173.580 174.600 -0.169 0.000 1.221 39 S CA -0.721 57.401 58.200 -0.129 0.000 1.149 39 S CB 0.619 63.717 63.200 -0.170 0.000 1.029 39 S HN 0.445 nan 8.310 nan 0.000 0.481 40 D N 4.059 124.414 120.400 -0.074 0.000 2.558 40 D HA 0.111 4.710 4.640 -0.068 0.000 0.221 40 D C 1.070 177.378 176.300 0.014 0.000 1.143 40 D CA -0.434 53.550 54.000 -0.028 0.000 1.010 40 D CB 0.221 41.041 40.800 0.033 0.000 1.068 40 D HN 0.228 nan 8.370 nan 0.000 0.511 41 L N 2.530 123.705 121.223 -0.080 0.000 2.085 41 L HA -0.275 4.024 4.340 -0.068 0.000 0.218 41 L C 1.717 178.597 176.870 0.016 0.000 1.080 41 L CA 1.752 56.534 54.840 -0.097 0.000 0.776 41 L CB -1.404 40.497 42.059 -0.263 0.000 0.891 41 L HN 0.508 nan 8.230 nan 0.000 0.437 42 Y N -1.041 119.292 120.300 0.055 0.000 2.220 42 Y HA -0.083 4.425 4.550 -0.070 0.000 0.291 42 Y C 2.397 178.354 175.900 0.094 0.000 1.129 42 Y CA 1.214 59.367 58.100 0.087 0.000 1.161 42 Y CB -0.484 38.031 38.460 0.092 0.000 0.997 42 Y HN 0.145 nan 8.280 nan 0.000 0.522 43 A N -0.537 122.431 122.820 0.247 0.000 2.121 43 A HA -0.146 4.133 4.320 -0.068 0.000 0.218 43 A C 1.986 179.653 177.584 0.138 0.000 1.154 43 A CA 1.412 53.554 52.037 0.176 0.000 0.679 43 A CB -0.684 18.411 19.000 0.158 0.000 0.795 43 A HN 0.478 nan 8.150 nan 0.000 0.458 44 M N -1.618 118.066 119.600 0.140 0.000 2.509 44 M HA 0.082 4.521 4.480 -0.068 0.000 0.250 44 M C 0.688 177.074 176.300 0.143 0.000 1.132 44 M CA 0.183 55.571 55.300 0.146 0.000 1.080 44 M CB 0.093 32.809 32.600 0.192 0.000 1.408 44 M HN 0.394 nan 8.290 nan 0.000 0.484 45 N N 1.111 119.888 118.700 0.128 0.000 2.735 45 N HA -0.218 4.481 4.740 -0.068 0.000 0.248 45 N C -0.736 174.828 175.510 0.090 0.000 1.083 45 N CA 0.275 53.378 53.050 0.089 0.000 0.703 45 N CB -1.429 37.098 38.487 0.067 0.000 1.005 45 N HN 0.346 nan 8.380 nan 0.000 0.550 46 F N 1.406 121.343 119.950 -0.023 0.000 2.578 46 F HA 0.132 4.618 4.527 -0.069 0.000 0.376 46 F C 1.055 176.844 175.800 -0.019 0.000 1.085 46 F CA -0.212 57.790 58.000 0.003 0.000 1.260 46 F CB 0.299 39.321 39.000 0.036 0.000 1.095 46 F HN 0.221 nan 8.300 nan 0.000 0.573 47 N N 7.554 125.914 118.700 -0.567 0.000 2.430 47 N HA 0.268 4.967 4.740 -0.068 0.000 0.265 47 N C -2.290 173.000 175.510 -0.367 0.000 1.100 47 N CA -1.993 50.830 53.050 -0.379 0.000 0.961 47 N CB 1.178 39.464 38.487 -0.336 0.000 1.075 47 N HN 0.263 nan 8.380 nan 0.000 0.478 48 P HA 0.203 nan 4.420 nan 0.000 0.259 48 P C -0.084 177.241 177.300 0.042 0.000 1.233 48 P CA 0.349 63.530 63.100 0.135 0.000 0.827 48 P CB 0.439 32.208 31.700 0.115 0.000 1.154 49 I N 1.321 121.873 120.570 -0.029 0.000 2.308 49 I HA 0.144 4.273 4.170 -0.068 0.000 0.293 49 I C 0.798 176.878 176.117 -0.062 0.000 1.078 49 I CA -0.684 60.591 61.300 -0.042 0.000 1.292 49 I CB 0.516 38.489 38.000 -0.045 0.000 1.423 49 I HN -0.131 nan 8.210 nan 0.000 0.493 50 I N 7.047 127.563 120.570 -0.091 0.000 2.618 50 I HA 0.045 4.174 4.170 -0.068 0.000 0.284 50 I C 0.607 176.624 176.117 -0.165 0.000 1.146 50 I CA 0.954 62.149 61.300 -0.176 0.000 1.425 50 I CB 0.428 38.209 38.000 -0.365 0.000 1.383 50 I HN 0.820 nan 8.210 nan 0.000 0.562 51 S N 6.649 122.357 115.700 0.013 0.000 2.694 51 S HA 0.319 4.749 4.470 -0.068 0.000 0.273 51 S C 0.505 175.225 174.600 0.201 0.000 1.180 51 S CA -0.848 57.402 58.200 0.083 0.000 0.864 51 S CB 1.044 64.224 63.200 -0.035 0.000 1.198 51 S HN 0.740 nan 8.310 nan 0.000 0.499 52 R N 0.666 121.058 120.500 -0.181 0.000 2.236 52 R HA 0.168 4.467 4.340 -0.068 0.000 0.208 52 R C 0.643 176.876 176.300 -0.111 0.000 1.036 52 R CA 0.456 56.336 56.100 -0.367 0.000 1.001 52 R CB -0.404 29.283 30.300 -1.021 0.000 0.896 52 R HN 0.475 nan 8.270 nan 0.000 0.464 53 K N 1.056 121.415 120.400 -0.068 0.000 2.555 53 K HA -0.047 4.232 4.320 -0.068 0.000 0.193 53 K C 0.350 176.958 176.600 0.013 0.000 1.032 53 K CA 0.623 56.890 56.287 -0.033 0.000 1.004 53 K CB 0.122 32.596 32.500 -0.044 0.000 0.804 53 K HN 0.224 nan 8.250 nan 0.000 0.496 54 D N 0.585 121.030 120.400 0.074 0.000 2.347 54 D HA 0.008 4.607 4.640 -0.068 0.000 0.215 54 D C -0.031 176.316 176.300 0.078 0.000 0.976 54 D CA 0.536 54.601 54.000 0.107 0.000 0.884 54 D CB 0.112 41.066 40.800 0.256 0.000 0.915 54 D HN 0.091 nan 8.370 nan 0.000 0.526 55 I N 0.318 120.928 120.570 0.067 0.000 2.328 55 I HA 0.066 4.195 4.170 -0.068 0.000 0.287 55 I C 1.523 177.669 176.117 0.048 0.000 1.012 55 I CA -0.105 61.233 61.300 0.063 0.000 1.195 55 I CB 1.877 39.922 38.000 0.075 0.000 1.350 55 I HN -0.275 nan 8.210 nan 0.000 0.464 56 T N 4.045 118.641 114.554 0.070 0.000 2.544 56 T HA -0.143 4.166 4.350 -0.068 0.000 0.264 56 T C 1.316 176.036 174.700 0.033 0.000 1.096 56 T CA 2.113 64.249 62.100 0.061 0.000 1.181 56 T CB -0.277 68.653 68.868 0.104 0.000 0.864 56 T HN 0.821 nan 8.240 nan 0.000 0.415 57 G N 1.292 110.102 108.800 0.017 0.000 3.311 57 G HA2 0.383 4.302 3.960 -0.068 0.000 0.169 57 G HA3 0.383 4.302 3.960 -0.068 0.000 0.169 57 G C -0.041 174.829 174.900 -0.049 0.000 1.852 57 G CA -0.163 44.916 45.100 -0.035 0.000 1.010 57 G HN 0.576 nan 8.290 nan 0.000 0.530 58 K N -0.313 120.034 120.400 -0.088 0.000 2.123 58 K HA 0.606 4.885 4.320 -0.068 0.000 0.259 58 K C -0.597 175.977 176.600 -0.044 0.000 0.960 58 K CA -0.566 55.688 56.287 -0.056 0.000 0.872 58 K CB 1.570 34.036 32.500 -0.056 0.000 1.079 58 K HN 0.218 nan 8.250 nan 0.000 0.440 59 L N 2.997 124.223 121.223 0.005 0.000 2.350 59 L HA 0.312 4.612 4.340 -0.068 0.000 0.275 59 L C 1.323 178.208 176.870 0.026 0.000 1.099 59 L CA -0.893 53.977 54.840 0.051 0.000 0.808 59 L CB 1.105 43.245 42.059 0.134 0.000 1.149 59 L HN 0.850 nan 8.230 nan 0.000 0.442 60 K N 1.196 121.606 120.400 0.016 0.000 2.044 60 K HA -0.183 4.096 4.320 -0.068 0.000 0.210 60 K C 0.620 177.226 176.600 0.011 0.000 1.049 60 K CA 1.745 58.031 56.287 -0.002 0.000 0.927 60 K CB 0.098 32.588 32.500 -0.017 0.000 0.713 60 K HN 0.609 nan 8.250 nan 0.000 0.443 61 D N -0.985 119.433 120.400 0.030 0.000 2.656 61 D HA 0.164 4.763 4.640 -0.068 0.000 0.303 61 D C -2.070 174.281 176.300 0.084 0.000 1.199 61 D CA -1.893 52.130 54.000 0.037 0.000 0.797 61 D CB 0.927 41.736 40.800 0.014 0.000 1.170 61 D HN -0.031 nan 8.370 nan 0.000 0.509 62 P HA -0.221 nan 4.420 nan 0.000 0.217 62 P C 1.252 178.617 177.300 0.107 0.000 1.162 62 P CA 1.324 64.491 63.100 0.112 0.000 0.901 62 P CB 0.195 31.929 31.700 0.058 0.000 0.793 63 A N -1.006 121.855 122.820 0.069 0.000 2.125 63 A HA -0.134 4.145 4.320 -0.068 0.000 0.219 63 A C 1.343 178.971 177.584 0.073 0.000 1.156 63 A CA 1.281 53.353 52.037 0.059 0.000 0.671 63 A CB -1.123 17.899 19.000 0.037 0.000 0.794 63 A HN 0.285 nan 8.150 nan 0.000 0.459 64 N N -1.037 117.716 118.700 0.088 0.000 2.762 64 N HA 0.280 4.979 4.740 -0.068 0.000 0.252 64 N C -1.176 174.404 175.510 0.115 0.000 1.269 64 N CA -0.631 52.472 53.050 0.088 0.000 0.799 64 N CB -0.048 38.466 38.487 0.045 0.000 1.173 64 N HN 0.120 nan 8.380 nan 0.000 0.516 65 F N 1.919 121.887 119.950 0.031 0.000 2.495 65 F HA 0.370 4.855 4.527 -0.069 0.000 0.365 65 F C 0.175 176.012 175.800 0.062 0.000 1.090 65 F CA 0.205 58.231 58.000 0.044 0.000 1.235 65 F CB 0.938 39.969 39.000 0.053 0.000 1.119 65 F HN 0.404 nan 8.300 nan 0.000 0.562 66 Q N 5.568 124.840 119.800 -0.880 0.000 2.589 66 Q HA 0.141 4.440 4.340 -0.068 0.000 0.245 66 Q C -0.366 175.202 176.000 -0.720 0.000 0.931 66 Q CA -0.513 54.967 55.803 -0.538 0.000 0.730 66 Q CB 0.478 29.074 28.738 -0.237 0.000 1.315 66 Q HN 0.764 nan 8.270 nan 0.000 0.469 67 Y N 5.395 125.287 120.300 -0.679 0.000 2.081 67 Y HA -0.130 4.381 4.550 -0.066 0.000 0.280 67 Y C -1.132 174.683 175.900 -0.141 0.000 1.163 67 Y CA 2.570 60.463 58.100 -0.345 0.000 1.135 67 Y CB -0.428 38.080 38.460 0.079 0.000 0.970 67 Y HN 0.596 nan 8.280 nan 0.000 0.498 68 P HA -0.229 nan 4.420 nan 0.000 0.214 68 P C 1.372 178.649 177.300 -0.039 0.000 1.163 68 P CA 2.680 65.835 63.100 0.092 0.000 0.883 68 P CB -0.341 31.455 31.700 0.160 0.000 0.788 69 A N -0.475 122.304 122.820 -0.067 0.000 1.873 69 A HA -0.198 4.081 4.320 -0.068 0.000 0.215 69 A C 2.336 179.838 177.584 -0.136 0.000 1.186 69 A CA 1.745 53.739 52.037 -0.072 0.000 0.616 69 A CB -1.458 17.509 19.000 -0.055 0.000 0.823 69 A HN 0.065 nan 8.150 nan 0.000 0.442 70 E N 0.595 120.648 120.200 -0.246 0.000 2.097 70 E HA -0.191 4.119 4.350 -0.068 0.000 0.196 70 E C 2.367 178.852 176.600 -0.192 0.000 1.000 70 E CA 1.945 58.204 56.400 -0.235 0.000 0.804 70 E CB -0.282 29.165 29.700 -0.423 0.000 0.740 70 E HN 0.730 nan 8.360 nan 0.000 0.454 71 S N -1.252 114.248 115.700 -0.333 0.000 2.395 71 S HA -0.052 4.378 4.470 -0.068 0.000 0.225 71 S C 2.160 176.695 174.600 -0.109 0.000 1.027 71 S CA 0.912 58.920 58.200 -0.319 0.000 0.965 71 S CB -0.446 62.349 63.200 -0.674 0.000 0.812 71 S HN 0.099 nan 8.310 nan 0.000 0.482 72 V N 2.068 121.931 119.914 -0.085 0.000 2.343 72 V HA -0.113 3.967 4.120 -0.068 0.000 0.247 72 V C 2.551 178.676 176.094 0.052 0.000 1.051 72 V CA 1.833 64.128 62.300 -0.009 0.000 1.036 72 V CB -0.941 30.861 31.823 -0.036 0.000 0.654 72 V HN 0.511 nan 8.190 nan 0.000 0.451 73 L N 1.126 122.354 121.223 0.009 0.000 2.042 73 L HA -0.104 4.195 4.340 -0.068 0.000 0.210 73 L C 2.431 179.333 176.870 0.053 0.000 1.076 73 L CA 2.432 57.284 54.840 0.021 0.000 0.749 73 L CB -0.978 41.079 42.059 -0.004 0.000 0.893 73 L HN 0.222 nan 8.230 nan 0.000 0.432 74 A N -1.640 121.212 122.820 0.054 0.000 2.019 74 A HA -0.273 4.006 4.320 -0.068 0.000 0.219 74 A C 2.233 179.882 177.584 0.107 0.000 1.164 74 A CA 1.787 53.887 52.037 0.105 0.000 0.644 74 A CB -1.064 17.976 19.000 0.066 0.000 0.805 74 A HN 0.706 nan 8.150 nan 0.000 0.449 75 Y N 0.418 120.697 120.300 -0.034 0.000 2.269 75 Y HA -0.007 4.503 4.550 -0.066 0.000 0.294 75 Y C 2.081 177.945 175.900 -0.059 0.000 1.120 75 Y CA 1.823 59.883 58.100 -0.067 0.000 1.159 75 Y CB -0.212 38.200 38.460 -0.080 0.000 1.024 75 Y HN 0.242 nan 8.280 nan 0.000 0.532 76 K N 0.288 120.593 120.400 -0.159 0.000 2.057 76 K HA -0.158 4.122 4.320 -0.068 0.000 0.207 76 K C 1.757 178.242 176.600 -0.192 0.000 1.049 76 K CA 1.935 58.084 56.287 -0.230 0.000 0.931 76 K CB -0.159 32.304 32.500 -0.062 0.000 0.714 76 K HN 0.424 nan 8.250 nan 0.000 0.440 77 E N -0.383 119.779 120.200 -0.063 0.000 2.481 77 E HA 0.011 4.321 4.350 -0.068 0.000 0.195 77 E C 0.483 176.904 176.600 -0.299 0.000 1.047 77 E CA 0.239 56.643 56.400 0.005 0.000 0.867 77 E CB 0.365 30.249 29.700 0.308 0.000 0.858 77 E HN 0.479 nan 8.360 nan 0.000 0.513 78 G N 2.146 110.761 108.800 -0.310 0.000 2.198 78 G HA2 -0.258 3.661 3.960 -0.068 0.000 0.257 78 G HA3 -0.258 3.661 3.960 -0.068 0.000 0.257 78 G C 0.064 174.665 174.900 -0.500 0.000 1.042 78 G CA 0.133 44.995 45.100 -0.396 0.000 0.791 78 G HN 0.484 nan 8.290 nan 0.000 0.502 79 H N -1.370 117.674 119.070 -0.043 0.000 2.472 79 H HA 0.348 4.863 4.556 -0.068 0.000 0.287 79 H C 0.453 175.776 175.328 -0.009 0.000 1.112 79 H CA -0.608 55.426 56.048 -0.023 0.000 1.021 79 H CB 0.603 30.354 29.762 -0.019 0.000 1.635 79 H HN 0.240 nan 8.280 nan 0.000 0.559 80 L N 1.499 122.753 121.223 0.051 0.000 2.375 80 L HA 0.151 4.451 4.340 -0.068 0.000 0.271 80 L C 0.774 177.662 176.870 0.030 0.000 1.107 80 L CA 0.029 54.899 54.840 0.049 0.000 0.806 80 L CB 1.462 43.550 42.059 0.049 0.000 1.146 80 L HN 0.078 nan 8.230 nan 0.000 0.447 81 S N 5.179 120.898 115.700 0.033 0.000 2.573 81 S HA -0.005 4.424 4.470 -0.068 0.000 0.297 81 S C -1.468 173.139 174.600 0.013 0.000 1.280 81 S CA -0.592 57.618 58.200 0.017 0.000 1.061 81 S CB 0.366 63.569 63.200 0.005 0.000 0.812 81 S HN 0.530 nan 8.310 nan 0.000 0.500 82 P HA -0.168 nan 4.420 nan 0.000 0.215 82 P C 1.065 178.386 177.300 0.035 0.000 1.157 82 P CA 1.400 64.509 63.100 0.015 0.000 0.874 82 P CB -0.088 31.620 31.700 0.014 0.000 0.790 83 D N 0.128 120.550 120.400 0.038 0.000 2.106 83 D HA -0.212 4.388 4.640 -0.068 0.000 0.191 83 D C 1.891 178.268 176.300 0.129 0.000 0.997 83 D CA 1.441 55.493 54.000 0.087 0.000 0.834 83 D CB -1.561 39.261 40.800 0.036 0.000 0.956 83 D HN 0.202 nan 8.370 nan 0.000 0.448 84 I N 0.395 121.013 120.570 0.081 0.000 2.208 84 I HA -0.257 3.872 4.170 -0.068 0.000 0.245 84 I C 2.456 178.585 176.117 0.019 0.000 1.097 84 I CA 0.878 62.217 61.300 0.065 0.000 1.363 84 I CB -0.257 37.765 38.000 0.036 0.000 1.051 84 I HN -0.023 nan 8.210 nan 0.000 0.413 85 V N 1.123 121.043 119.914 0.010 0.000 2.295 85 V HA -0.313 3.766 4.120 -0.068 0.000 0.246 85 V C 2.811 178.914 176.094 0.014 0.000 1.049 85 V CA 1.935 64.225 62.300 -0.016 0.000 1.024 85 V CB -1.377 30.438 31.823 -0.013 0.000 0.648 85 V HN 0.502 nan 8.190 nan 0.000 0.447 86 A N 0.375 123.228 122.820 0.055 0.000 1.884 86 A HA -0.285 3.994 4.320 -0.068 0.000 0.219 86 A C 2.194 179.850 177.584 0.120 0.000 1.197 86 A CA 2.215 54.304 52.037 0.086 0.000 0.637 86 A CB -0.572 18.492 19.000 0.107 0.000 0.827 86 A HN 0.595 nan 8.150 nan 0.000 0.450 87 E N -0.114 120.177 120.200 0.152 0.000 2.106 87 E HA -0.215 4.094 4.350 -0.068 0.000 0.192 87 E C 2.118 178.836 176.600 0.197 0.000 0.984 87 E CA 1.429 57.959 56.400 0.217 0.000 0.806 87 E CB -0.604 29.232 29.700 0.225 0.000 0.750 87 E HN 0.829 nan 8.360 nan 0.000 0.458 88 Q N 0.749 120.595 119.800 0.078 0.000 2.124 88 Q HA -0.122 4.177 4.340 -0.068 0.000 0.202 88 Q C 2.133 178.253 176.000 0.200 0.000 0.977 88 Q CA 1.241 57.075 55.803 0.050 0.000 0.850 88 Q CB -0.098 28.296 28.738 -0.573 0.000 0.901 88 Q HN 0.187 nan 8.270 nan 0.000 0.429 89 K N 0.783 121.256 120.400 0.123 0.000 2.026 89 K HA -0.149 4.130 4.320 -0.068 0.000 0.208 89 K C 1.964 178.659 176.600 0.159 0.000 1.048 89 K CA 1.293 57.661 56.287 0.134 0.000 0.929 89 K CB 0.078 32.630 32.500 0.087 0.000 0.713 89 K HN 0.036 nan 8.250 nan 0.000 0.439 90 K N 0.783 121.279 120.400 0.161 0.000 2.032 90 K HA -0.155 4.124 4.320 -0.068 0.000 0.209 90 K C 2.091 178.796 176.600 0.176 0.000 1.048 90 K CA 1.341 57.719 56.287 0.152 0.000 0.927 90 K CB -0.226 32.368 32.500 0.156 0.000 0.712 90 K HN 0.032 nan 8.250 nan 0.000 0.441 91 L N 1.164 122.532 121.223 0.243 0.000 1.989 91 L HA -0.246 4.053 4.340 -0.068 0.000 0.211 91 L C 2.428 179.402 176.870 0.173 0.000 1.071 91 L CA 1.487 56.451 54.840 0.207 0.000 0.749 91 L CB -0.322 41.920 42.059 0.304 0.000 0.890 91 L HN 0.253 nan 8.230 nan 0.000 0.431 92 E N -0.513 119.873 120.200 0.310 0.000 2.086 92 E HA -0.317 3.992 4.350 -0.068 0.000 0.200 92 E C 2.120 178.830 176.600 0.185 0.000 1.012 92 E CA 1.557 58.133 56.400 0.293 0.000 0.812 92 E CB -0.165 29.723 29.700 0.314 0.000 0.743 92 E HN 0.563 nan 8.360 nan 0.000 0.453 93 A N 1.290 124.202 122.820 0.153 0.000 1.855 93 A HA 0.195 4.474 4.320 -0.068 0.000 0.213 93 A C 1.397 179.050 177.584 0.115 0.000 1.195 93 A CA 0.718 52.824 52.037 0.114 0.000 0.610 93 A CB -0.572 18.484 19.000 0.094 0.000 0.837 93 A HN 0.289 nan 8.150 nan 0.000 0.444 94 A N 0.367 123.263 122.820 0.126 0.000 2.587 94 A HA 0.212 4.491 4.320 -0.068 0.000 0.235 94 A C 0.304 178.011 177.584 0.205 0.000 1.044 94 A CA 0.706 52.831 52.037 0.148 0.000 0.754 94 A CB -0.077 19.000 19.000 0.129 0.000 0.968 94 A HN 0.448 nan 8.150 nan 0.000 0.509 95 D N -0.154 120.402 120.400 0.260 0.000 2.327 95 D HA 0.206 4.805 4.640 -0.068 0.000 0.205 95 D C -0.057 176.640 176.300 0.662 0.000 0.989 95 D CA 0.567 54.820 54.000 0.422 0.000 0.873 95 D CB 0.185 41.095 40.800 0.184 0.000 0.955 95 D HN 0.334 nan 8.370 nan 0.000 0.515 96 L N 0.685 122.205 121.223 0.495 0.000 2.409 96 L HA 0.509 4.808 4.340 -0.068 0.000 0.272 96 L C -1.527 175.412 176.870 0.116 0.000 0.980 96 L CA -0.906 54.153 54.840 0.365 0.000 0.826 96 L CB 2.107 44.372 42.059 0.342 0.000 1.268 96 L HN -0.300 nan 8.230 nan 0.000 0.407 97 V N 6.544 126.459 119.914 0.001 0.000 2.487 97 V HA 0.518 4.597 4.120 -0.068 0.000 0.298 97 V C -0.147 175.779 176.094 -0.280 0.000 1.028 97 V CA -0.388 61.785 62.300 -0.212 0.000 0.860 97 V CB 1.800 33.440 31.823 -0.306 0.000 0.991 97 V HN 0.629 nan 8.190 nan 0.000 0.427 98 I N 5.293 125.657 120.570 -0.344 0.000 2.339 98 I HA 0.448 4.578 4.170 -0.068 0.000 0.290 98 I C -0.963 174.930 176.117 -0.374 0.000 0.994 98 I CA -0.179 61.002 61.300 -0.198 0.000 1.191 98 I CB 1.203 39.169 38.000 -0.057 0.000 1.343 98 I HN 0.422 nan 8.210 nan 0.000 0.458 99 F N 4.810 124.758 119.950 -0.002 0.000 2.404 99 F HA 0.431 4.920 4.527 -0.062 0.000 0.354 99 F C 0.288 176.152 175.800 0.106 0.000 1.122 99 F CA -0.618 57.407 58.000 0.041 0.000 1.080 99 F CB 1.333 40.417 39.000 0.141 0.000 1.131 99 F HN 0.373 nan 8.300 nan 0.000 0.471 100 Q N 5.610 125.525 119.800 0.192 0.000 2.341 100 Q HA 0.651 4.950 4.340 -0.068 0.000 0.268 100 Q C -1.526 174.573 176.000 0.165 0.000 1.013 100 Q CA -0.554 55.266 55.803 0.027 0.000 0.798 100 Q CB 1.028 29.731 28.738 -0.059 0.000 1.253 100 Q HN 0.523 nan 8.270 nan 0.000 0.457 101 F N 1.433 121.371 119.950 -0.020 0.000 2.719 101 F HA 0.762 5.245 4.527 -0.075 0.000 0.309 101 F C -2.947 172.858 175.800 0.009 0.000 1.138 101 F CA -2.304 55.704 58.000 0.014 0.000 0.943 101 F CB 1.070 40.075 39.000 0.009 0.000 1.304 101 F HN 0.280 nan 8.300 nan 0.000 0.445 102 P HA 0.209 nan 4.420 nan 0.000 0.281 102 P C -0.625 176.779 177.300 0.174 0.000 1.252 102 P CA -0.075 63.072 63.100 0.078 0.000 0.778 102 P CB 1.896 33.648 31.700 0.086 0.000 0.895 103 L N 4.235 125.483 121.223 0.042 0.000 2.540 103 L HA -0.022 4.278 4.340 -0.068 0.000 0.276 103 L C 0.200 177.066 176.870 -0.007 0.000 1.212 103 L CA 1.370 56.254 54.840 0.073 0.000 0.893 103 L CB -0.306 41.704 42.059 -0.081 0.000 1.138 103 L HN 0.368 nan 8.230 nan 0.000 0.491 104 Q N 4.224 124.044 119.800 0.033 0.000 2.331 104 Q HA 0.193 4.492 4.340 -0.068 0.000 0.272 104 Q C -0.912 175.134 176.000 0.077 0.000 1.062 104 Q CA -0.785 54.999 55.803 -0.031 0.000 0.806 104 Q CB 1.112 29.887 28.738 0.061 0.000 1.312 104 Q HN 0.698 nan 8.270 nan 0.000 0.431 105 W N 2.376 123.640 121.300 -0.060 0.000 6.914 105 W HA -0.298 4.301 4.660 -0.102 0.000 0.401 105 W C -0.514 176.133 176.519 0.214 0.000 1.503 105 W CA 0.615 57.998 57.345 0.064 0.000 1.126 105 W CB -1.593 27.935 29.460 0.114 0.000 2.668 105 W HN 0.898 nan 8.180 nan 0.000 1.631 106 F N -2.353 117.685 119.950 0.148 0.000 2.840 106 F HA -0.231 4.345 4.527 0.081 0.000 0.310 106 F C 1.288 177.161 175.800 0.121 0.000 0.688 106 F CA 1.230 59.303 58.000 0.120 0.000 1.286 106 F CB -1.603 37.479 39.000 0.137 0.000 1.612 106 F HN 0.248 nan 8.300 nan 0.000 0.335 107 G N -0.959 107.981 108.800 0.233 0.000 2.911 107 G HA2 0.579 4.498 3.960 -0.068 0.000 0.299 107 G HA3 0.579 4.498 3.960 -0.068 0.000 0.299 107 G C -0.998 173.957 174.900 0.091 0.000 1.283 107 G CA -0.246 44.947 45.100 0.155 0.000 0.805 107 G HN 0.036 nan 8.290 nan 0.000 0.548 108 V N 2.582 122.460 119.914 -0.060 0.000 2.740 108 V HA 0.246 4.326 4.120 -0.068 0.000 0.303 108 V C -1.617 174.412 176.094 -0.108 0.000 1.054 108 V CA -0.612 61.511 62.300 -0.295 0.000 1.106 108 V CB 1.165 32.807 31.823 -0.302 0.000 0.957 108 V HN 0.491 nan 8.190 nan 0.000 0.486 109 P HA 0.088 nan 4.420 nan 0.000 0.267 109 P C 0.477 177.775 177.300 -0.004 0.000 1.200 109 P CA 0.151 63.260 63.100 0.015 0.000 0.772 109 P CB 0.583 32.316 31.700 0.056 0.000 0.855 110 A N 3.331 126.175 122.820 0.039 0.000 1.917 110 A HA -0.228 4.051 4.320 -0.068 0.000 0.219 110 A C 2.048 179.641 177.584 0.016 0.000 1.182 110 A CA 1.730 53.785 52.037 0.030 0.000 0.633 110 A CB -1.595 17.429 19.000 0.039 0.000 0.819 110 A HN 0.683 nan 8.150 nan 0.000 0.448 111 I N -1.225 119.338 120.570 -0.012 0.000 2.423 111 I HA -0.211 3.919 4.170 -0.068 0.000 0.254 111 I C 2.066 178.158 176.117 -0.042 0.000 1.151 111 I CA 1.415 62.692 61.300 -0.038 0.000 1.421 111 I CB 0.046 37.918 38.000 -0.213 0.000 1.079 111 I HN 0.382 nan 8.210 nan 0.000 0.431 112 L N 0.496 121.654 121.223 -0.109 0.000 2.375 112 L HA -0.030 4.269 4.340 -0.068 0.000 0.215 112 L C 2.088 178.898 176.870 -0.100 0.000 1.108 112 L CA 1.374 56.075 54.840 -0.231 0.000 0.830 112 L CB -0.577 41.271 42.059 -0.351 0.000 0.959 112 L HN 0.022 nan 8.230 nan 0.000 0.457 113 K N -0.019 120.404 120.400 0.038 0.000 2.031 113 K HA 0.042 4.321 4.320 -0.068 0.000 0.205 113 K C 2.019 178.714 176.600 0.158 0.000 1.049 113 K CA 1.615 57.996 56.287 0.158 0.000 0.939 113 K CB -1.059 31.483 32.500 0.071 0.000 0.717 113 K HN 0.273 nan 8.250 nan 0.000 0.438 114 G N -0.179 108.697 108.800 0.126 0.000 2.440 114 G HA2 -0.292 3.628 3.960 -0.068 0.000 0.218 114 G HA3 -0.292 3.628 3.960 -0.068 0.000 0.218 114 G C 1.483 176.533 174.900 0.250 0.000 1.154 114 G CA 0.902 46.100 45.100 0.162 0.000 0.767 114 G HN 0.528 nan 8.290 nan 0.000 0.552 115 W N 0.920 122.215 121.300 -0.007 0.000 2.333 115 W HA -0.078 4.539 4.660 -0.071 0.000 0.316 115 W C 2.282 178.688 176.519 -0.187 0.000 1.215 115 W CA 1.634 58.872 57.345 -0.179 0.000 1.278 115 W CB -0.477 28.608 29.460 -0.625 0.000 1.154 115 W HN 0.148 nan 8.180 nan 0.000 0.486 116 F N 0.969 120.946 119.950 0.046 0.000 2.120 116 F HA -0.245 4.243 4.527 -0.065 0.000 0.300 116 F C 2.321 178.013 175.800 -0.181 0.000 1.095 116 F CA 2.256 60.048 58.000 -0.348 0.000 1.249 116 F CB -1.248 37.556 39.000 -0.328 0.000 0.995 116 F HN 0.007 nan 8.300 nan 0.000 0.480 117 E N -0.268 120.011 120.200 0.130 0.000 2.006 117 E HA -0.146 4.163 4.350 -0.068 0.000 0.192 117 E C 2.321 179.005 176.600 0.139 0.000 0.993 117 E CA 1.014 57.479 56.400 0.109 0.000 0.808 117 E CB -0.175 29.547 29.700 0.035 0.000 0.764 117 E HN 0.271 nan 8.360 nan 0.000 0.449 118 R N 0.101 120.668 120.500 0.112 0.000 2.193 118 R HA -0.077 4.223 4.340 -0.068 0.000 0.229 118 R C 2.017 178.396 176.300 0.131 0.000 1.110 118 R CA 0.735 56.929 56.100 0.156 0.000 0.988 118 R CB 0.098 30.477 30.300 0.131 0.000 0.871 118 R HN 0.107 nan 8.270 nan 0.000 0.458 119 V N -0.632 119.296 119.914 0.023 0.000 2.690 119 V HA 0.016 4.095 4.120 -0.068 0.000 0.240 119 V C 0.452 176.741 176.094 0.324 0.000 1.078 119 V CA 0.504 62.781 62.300 -0.039 0.000 1.102 119 V CB -0.038 31.379 31.823 -0.676 0.000 0.800 119 V HN 0.036 nan 8.190 nan 0.000 0.479 120 F N 2.468 122.480 119.950 0.103 0.000 2.678 120 F HA 0.281 4.768 4.527 -0.067 0.000 0.358 120 F C 0.465 176.436 175.800 0.284 0.000 1.256 120 F CA -0.962 57.210 58.000 0.287 0.000 1.278 120 F CB -1.067 38.138 39.000 0.341 0.000 1.681 120 F HN -0.037 nan 8.300 nan 0.000 0.661 121 I N 0.462 121.231 120.570 0.332 0.000 2.764 121 I HA 0.222 4.351 4.170 -0.068 0.000 0.294 121 I C 1.293 177.299 176.117 -0.185 0.000 1.045 121 I CA -0.537 60.837 61.300 0.123 0.000 1.340 121 I CB 0.622 38.611 38.000 -0.018 0.000 1.436 121 I HN 0.335 nan 8.210 nan 0.000 0.567 122 G N 2.090 110.692 108.800 -0.329 0.000 2.484 122 G HA2 0.167 4.086 3.960 -0.068 0.000 0.235 122 G HA3 0.167 4.086 3.960 -0.068 0.000 0.235 122 G C 0.644 175.156 174.900 -0.645 0.000 1.282 122 G CA 0.471 45.054 45.100 -0.860 0.000 0.857 122 G HN 0.875 nan 8.290 nan 0.000 0.571 123 E N 0.136 119.888 120.200 -0.746 0.000 4.625 123 E HA -0.332 3.977 4.350 -0.068 0.000 0.165 123 E C 1.267 177.629 176.600 -0.397 0.000 1.173 123 E CA 2.088 58.244 56.400 -0.408 0.000 2.452 123 E CB -1.714 27.919 29.700 -0.112 0.000 1.745 123 E HN 0.594 nan 8.360 nan 0.000 0.486 124 F N 0.744 120.277 119.950 -0.694 0.000 2.074 124 F HA 0.217 4.703 4.527 -0.068 0.000 0.293 124 F C 2.082 177.453 175.800 -0.715 0.000 1.116 124 F CA 2.852 60.427 58.000 -0.707 0.000 1.212 124 F CB -0.830 37.474 39.000 -1.159 0.000 0.998 124 F HN 0.199 nan 8.300 nan 0.000 0.471 125 A N -1.295 120.910 122.820 -1.026 0.000 1.943 125 A HA 0.155 4.434 4.320 -0.068 0.000 0.213 125 A C -0.095 176.897 177.584 -0.987 0.000 1.181 125 A CA 1.108 52.365 52.037 -1.299 0.000 0.653 125 A CB -0.835 17.830 19.000 -0.559 0.000 0.833 125 A HN 0.651 nan 8.150 nan 0.000 0.451 126 Y N -3.933 115.940 120.300 -0.712 0.000 2.644 126 Y HA 0.751 5.263 4.550 -0.064 0.000 0.338 126 Y C -0.861 174.699 175.900 -0.566 0.000 1.119 126 Y CA -1.078 56.612 58.100 -0.684 0.000 1.060 126 Y CB 0.867 38.967 38.460 -0.601 0.000 1.294 126 Y HN -0.215 nan 8.280 nan 0.000 0.472 127 T N 2.173 116.463 114.554 -0.440 0.000 3.143 127 T HA 0.194 4.503 4.350 -0.068 0.000 0.312 127 T C -0.396 174.171 174.700 -0.223 0.000 0.986 127 T CA -0.510 61.369 62.100 -0.369 0.000 1.024 127 T CB 0.347 69.033 68.868 -0.304 0.000 1.030 127 T HN 0.700 nan 8.240 nan 0.000 0.448 128 Y N 1.964 122.239 120.300 -0.043 0.000 2.139 128 Y HA -0.175 4.334 4.550 -0.070 0.000 0.282 128 Y C 2.615 178.485 175.900 -0.051 0.000 1.179 128 Y CA 1.736 59.822 58.100 -0.023 0.000 1.161 128 Y CB -0.682 37.786 38.460 0.013 0.000 0.970 128 Y HN 0.813 nan 8.280 nan 0.000 0.511 129 A N -0.455 122.429 122.820 0.106 0.000 1.972 129 A HA 0.216 4.495 4.320 -0.068 0.000 0.219 129 A C 1.518 179.099 177.584 -0.005 0.000 1.169 129 A CA 1.284 53.351 52.037 0.050 0.000 0.635 129 A CB -0.717 18.298 19.000 0.025 0.000 0.810 129 A HN 0.283 nan 8.150 nan 0.000 0.446 130 A N -0.490 122.282 122.820 -0.080 0.000 3.030 130 A HA 0.660 4.939 4.320 -0.068 0.000 0.335 130 A C -0.135 177.301 177.584 -0.247 0.000 1.089 130 A CA -0.426 51.532 52.037 -0.131 0.000 0.807 130 A CB -0.120 18.790 19.000 -0.150 0.000 1.099 130 A HN 0.343 nan 8.150 nan 0.000 0.474 131 M N 0.927 120.401 119.600 -0.210 0.000 2.255 131 M HA 0.441 4.880 4.480 -0.068 0.000 0.336 131 M C 0.529 176.651 176.300 -0.297 0.000 1.135 131 M CA 0.342 55.397 55.300 -0.408 0.000 1.145 131 M CB 0.288 32.779 32.600 -0.181 0.000 1.473 131 M HN 0.741 nan 8.290 nan 0.000 0.462 132 Y N -0.206 119.723 120.300 -0.618 0.000 2.836 132 Y HA -0.505 4.002 4.550 -0.072 0.000 0.470 132 Y C 1.433 177.008 175.900 -0.542 0.000 1.156 132 Y CA 1.974 59.693 58.100 -0.635 0.000 2.676 132 Y CB -1.619 36.496 38.460 -0.575 0.000 1.184 132 Y HN 0.683 nan 8.280 nan 0.000 0.622 133 D N 0.264 120.541 120.400 -0.205 0.000 2.218 133 D HA -0.172 4.427 4.640 -0.068 0.000 0.194 133 D C 1.359 177.615 176.300 -0.074 0.000 1.007 133 D CA 2.289 56.252 54.000 -0.062 0.000 0.879 133 D CB -0.167 40.653 40.800 0.033 0.000 0.918 133 D HN 0.334 nan 8.370 nan 0.000 0.449 134 K N 0.143 120.467 120.400 -0.126 0.000 2.399 134 K HA 0.291 4.570 4.320 -0.068 0.000 0.204 134 K C 0.841 177.316 176.600 -0.208 0.000 1.023 134 K CA -0.147 56.066 56.287 -0.122 0.000 1.127 134 K CB 0.504 32.952 32.500 -0.087 0.000 0.856 134 K HN 0.037 nan 8.250 nan 0.000 0.514 135 G N 2.622 111.244 108.800 -0.297 0.000 2.664 135 G HA2 0.099 4.018 3.960 -0.068 0.000 0.242 135 G HA3 0.099 4.018 3.960 -0.068 0.000 0.242 135 G C -1.680 172.965 174.900 -0.426 0.000 1.225 135 G CA -0.869 43.972 45.100 -0.432 0.000 0.849 135 G HN -0.086 nan 8.290 nan 0.000 0.581 136 P HA -0.076 nan 4.420 nan 0.000 0.219 136 P C 0.666 177.637 177.300 -0.548 0.000 1.146 136 P CA 0.976 63.696 63.100 -0.633 0.000 0.808 136 P CB 0.084 31.205 31.700 -0.965 0.000 0.779 137 F N -0.600 119.045 119.950 -0.508 0.000 2.730 137 F HA 0.250 4.735 4.527 -0.070 0.000 0.295 137 F C 1.747 177.319 175.800 -0.380 0.000 1.143 137 F CA -0.789 56.867 58.000 -0.573 0.000 1.367 137 F CB -0.872 37.409 39.000 -1.199 0.000 0.970 137 F HN -0.059 nan 8.300 nan 0.000 0.514 138 R N -1.789 118.657 120.500 -0.090 0.000 2.307 138 R HA 0.077 4.376 4.340 -0.068 0.000 0.199 138 R C 1.063 177.402 176.300 0.066 0.000 1.000 138 R CA 0.921 57.013 56.100 -0.014 0.000 1.023 138 R CB -0.425 29.852 30.300 -0.039 0.000 0.908 138 R HN -0.010 nan 8.270 nan 0.000 0.473 139 S N -0.067 115.689 115.700 0.093 0.000 2.575 139 S HA 0.146 4.575 4.470 -0.068 0.000 0.215 139 S C -0.250 174.502 174.600 0.253 0.000 0.966 139 S CA -0.120 58.178 58.200 0.162 0.000 0.911 139 S CB 0.214 63.507 63.200 0.155 0.000 0.780 139 S HN 0.300 nan 8.310 nan 0.000 0.514 140 K N 1.653 122.198 120.400 0.241 0.000 2.182 140 K HA 0.416 4.696 4.320 -0.068 0.000 0.262 140 K C -0.613 176.197 176.600 0.350 0.000 0.957 140 K CA -0.466 56.039 56.287 0.363 0.000 0.842 140 K CB 1.606 34.343 32.500 0.395 0.000 1.099 140 K HN -0.014 nan 8.250 nan 0.000 0.438 141 K N 0.939 121.462 120.400 0.204 0.000 2.098 141 K HA 0.628 4.907 4.320 -0.068 0.000 0.258 141 K C -0.850 175.836 176.600 0.144 0.000 0.973 141 K CA -0.654 55.680 56.287 0.078 0.000 0.898 141 K CB 1.771 34.108 32.500 -0.272 0.000 1.057 141 K HN 0.684 nan 8.250 nan 0.000 0.447 142 A N 1.199 124.051 122.820 0.055 0.000 2.515 142 A HA 0.672 4.951 4.320 -0.068 0.000 0.298 142 A C -1.713 175.892 177.584 0.034 0.000 1.059 142 A CA -0.689 51.300 52.037 -0.080 0.000 0.698 142 A CB 1.923 20.611 19.000 -0.519 0.000 1.289 142 A HN 0.419 nan 8.150 nan 0.000 0.404 143 V N 2.830 122.797 119.914 0.089 0.000 2.808 143 V HA 0.556 4.635 4.120 -0.068 0.000 0.308 143 V C -1.284 174.926 176.094 0.192 0.000 1.099 143 V CA -0.657 61.720 62.300 0.129 0.000 0.920 143 V CB 1.823 33.729 31.823 0.139 0.000 1.014 143 V HN 0.830 nan 8.190 nan 0.000 0.425 144 L N 4.788 126.095 121.223 0.140 0.000 2.276 144 L HA 0.540 4.839 4.340 -0.068 0.000 0.286 144 L C 0.270 177.078 176.870 -0.104 0.000 1.061 144 L CA -0.043 54.868 54.840 0.118 0.000 0.807 144 L CB 1.691 43.826 42.059 0.126 0.000 1.177 144 L HN 0.660 nan 8.230 nan 0.000 0.429 145 S N 5.291 120.855 115.700 -0.225 0.000 2.532 145 S HA 0.605 5.034 4.470 -0.068 0.000 0.318 145 S C -0.518 173.707 174.600 -0.625 0.000 1.083 145 S CA -0.531 57.378 58.200 -0.485 0.000 1.131 145 S CB -0.040 62.807 63.200 -0.589 0.000 0.973 145 S HN 0.420 nan 8.310 nan 0.000 0.468 146 I N 4.171 124.362 120.570 -0.631 0.000 2.441 146 I HA 0.412 4.541 4.170 -0.068 0.000 0.295 146 I C 0.648 176.490 176.117 -0.459 0.000 0.994 146 I CA -0.739 60.130 61.300 -0.718 0.000 1.144 146 I CB 2.361 39.968 38.000 -0.654 0.000 1.314 146 I HN 0.556 nan 8.210 nan 0.000 0.445 147 T N 0.889 115.240 114.554 -0.339 0.000 2.944 147 T HA 0.671 4.980 4.350 -0.068 0.000 0.284 147 T C -0.321 174.293 174.700 -0.144 0.000 1.010 147 T CA -0.603 61.382 62.100 -0.191 0.000 1.025 147 T CB 2.141 70.973 68.868 -0.060 0.000 1.079 147 T HN 0.613 nan 8.240 nan 0.000 0.516 148 T N -0.614 113.898 114.554 -0.070 0.000 2.932 148 T HA 0.575 4.884 4.350 -0.068 0.000 0.318 148 T C 1.206 175.940 174.700 0.057 0.000 1.265 148 T CA 0.013 62.110 62.100 -0.005 0.000 1.036 148 T CB 1.245 70.142 68.868 0.049 0.000 1.209 148 T HN 0.891 nan 8.240 nan 0.000 0.484 149 G N 1.784 110.609 108.800 0.043 0.000 2.404 149 G HA2 0.251 4.170 3.960 -0.068 0.000 0.215 149 G HA3 0.251 4.170 3.960 -0.068 0.000 0.215 149 G C 0.872 175.826 174.900 0.090 0.000 1.174 149 G CA 0.662 45.796 45.100 0.056 0.000 0.780 149 G HN 0.952 nan 8.290 nan 0.000 0.537 150 G N 0.051 108.944 108.800 0.155 0.000 2.569 150 G HA2 0.404 4.323 3.960 -0.068 0.000 0.249 150 G HA3 0.404 4.323 3.960 -0.068 0.000 0.249 150 G C 0.373 175.379 174.900 0.177 0.000 1.216 150 G CA 0.506 45.684 45.100 0.131 0.000 0.845 150 G HN 0.701 nan 8.290 nan 0.000 0.568 151 S N -0.051 115.635 115.700 -0.023 0.000 2.601 151 S HA 0.430 4.859 4.470 -0.068 0.000 0.271 151 S C 1.712 176.112 174.600 -0.334 0.000 1.305 151 S CA 0.009 58.148 58.200 -0.101 0.000 1.022 151 S CB 1.505 64.622 63.200 -0.138 0.000 0.940 151 S HN 1.060 nan 8.310 nan 0.000 0.525 152 G N 1.134 109.442 108.800 -0.821 0.000 2.550 152 G HA2 -0.289 3.631 3.960 -0.068 0.000 0.222 152 G HA3 -0.289 3.631 3.960 -0.068 0.000 0.222 152 G C 1.532 176.178 174.900 -0.424 0.000 1.113 152 G CA 1.153 45.519 45.100 -1.224 0.000 0.748 152 G HN 0.805 nan 8.290 nan 0.000 0.585 153 S N -0.071 115.468 115.700 -0.268 0.000 2.371 153 S HA -0.012 4.418 4.470 -0.068 0.000 0.224 153 S C 2.428 176.918 174.600 -0.182 0.000 1.029 153 S CA 1.288 59.385 58.200 -0.171 0.000 0.978 153 S CB -0.263 62.854 63.200 -0.138 0.000 0.833 153 S HN 0.386 nan 8.310 nan 0.000 0.466 154 M N -0.395 119.051 119.600 -0.257 0.000 2.549 154 M HA 0.025 4.465 4.480 -0.068 0.000 0.260 154 M C 0.528 176.623 176.300 -0.342 0.000 1.076 154 M CA 1.032 56.109 55.300 -0.371 0.000 1.090 154 M CB -0.137 32.150 32.600 -0.522 0.000 1.418 154 M HN 0.355 nan 8.290 nan 0.000 0.486 155 Y N -0.687 119.562 120.300 -0.086 0.000 2.584 155 Y HA 0.233 4.730 4.550 -0.089 0.000 0.254 155 Y C 1.438 177.325 175.900 -0.022 0.000 1.177 155 Y CA -0.935 57.166 58.100 0.001 0.000 1.216 155 Y CB -0.078 38.374 38.460 -0.013 0.000 1.172 155 Y HN 0.089 nan 8.280 nan 0.000 0.529 156 S N -1.131 114.595 115.700 0.043 0.000 2.661 156 S HA 0.117 4.546 4.470 -0.068 0.000 0.265 156 S C 1.174 175.794 174.600 0.033 0.000 1.225 156 S CA -0.531 57.685 58.200 0.027 0.000 0.986 156 S CB 0.749 63.937 63.200 -0.020 0.000 1.008 156 S HN 0.087 nan 8.310 nan 0.000 0.565 157 L N 0.428 121.665 121.223 0.023 0.000 2.042 157 L HA -0.027 4.273 4.340 -0.068 0.000 0.210 157 L C 2.491 179.361 176.870 0.001 0.000 1.076 157 L CA 1.866 56.716 54.840 0.018 0.000 0.749 157 L CB -1.346 40.721 42.059 0.014 0.000 0.893 157 L HN 0.695 nan 8.230 nan 0.000 0.432 158 Q N -0.886 118.906 119.800 -0.013 0.000 2.360 158 Q HA 0.240 4.539 4.340 -0.068 0.000 0.202 158 Q C 0.944 176.915 176.000 -0.048 0.000 0.915 158 Q CA 0.203 55.989 55.803 -0.027 0.000 0.943 158 Q CB -0.036 28.686 28.738 -0.028 0.000 1.064 158 Q HN 0.377 nan 8.270 nan 0.000 0.511 159 G N 0.133 108.901 108.800 -0.053 0.000 2.544 159 G HA2 0.106 4.025 3.960 -0.068 0.000 0.242 159 G HA3 0.106 4.025 3.960 -0.068 0.000 0.242 159 G C 0.687 175.520 174.900 -0.112 0.000 1.247 159 G CA -0.513 44.526 45.100 -0.100 0.000 0.840 159 G HN 0.233 nan 8.290 nan 0.000 0.578 160 I N 0.419 120.873 120.570 -0.193 0.000 2.208 160 I HA -0.186 3.943 4.170 -0.068 0.000 0.245 160 I C 2.341 178.372 176.117 -0.143 0.000 1.097 160 I CA 1.787 62.965 61.300 -0.203 0.000 1.363 160 I CB -0.457 37.357 38.000 -0.309 0.000 1.051 160 I HN 0.685 nan 8.210 nan 0.000 0.413 161 H N 0.292 119.291 119.070 -0.119 0.000 2.529 161 H HA 0.297 4.810 4.556 -0.072 0.000 0.277 161 H C 1.188 176.525 175.328 0.015 0.000 0.999 161 H CA 0.214 56.231 56.048 -0.052 0.000 1.256 161 H CB -0.206 29.497 29.762 -0.099 0.000 1.402 161 H HN 0.530 nan 8.280 nan 0.000 0.566 162 G N 0.884 109.753 108.800 0.115 0.000 2.710 162 G HA2 -0.258 3.661 3.960 -0.068 0.000 0.668 162 G HA3 -0.258 3.661 3.960 -0.068 0.000 0.668 162 G C -1.102 173.901 174.900 0.173 0.000 1.320 162 G CA -0.436 44.725 45.100 0.102 0.000 0.860 162 G HN 0.340 nan 8.290 nan 0.000 0.538 163 D N -0.288 120.184 120.400 0.121 0.000 2.450 163 D HA 0.308 4.907 4.640 -0.068 0.000 0.247 163 D C 1.582 177.992 176.300 0.183 0.000 1.162 163 D CA 0.223 54.301 54.000 0.130 0.000 0.879 163 D CB 1.021 41.864 40.800 0.071 0.000 1.163 163 D HN 0.575 nan 8.370 nan 0.000 0.472 164 M N 4.246 123.972 119.600 0.211 0.000 2.296 164 M HA -0.074 4.365 4.480 -0.068 0.000 0.265 164 M C 1.164 177.544 176.300 0.133 0.000 1.064 164 M CA 1.261 56.666 55.300 0.176 0.000 1.109 164 M CB -0.249 32.434 32.600 0.139 0.000 1.396 164 M HN 0.362 nan 8.290 nan 0.000 0.430 165 N N -0.137 118.635 118.700 0.121 0.000 2.149 165 N HA -0.150 4.549 4.740 -0.068 0.000 0.188 165 N C 1.697 177.299 175.510 0.155 0.000 1.019 165 N CA 1.848 54.968 53.050 0.116 0.000 0.857 165 N CB -0.389 38.145 38.487 0.079 0.000 0.997 165 N HN 0.329 nan 8.380 nan 0.000 0.426 166 V N 2.025 122.016 119.914 0.129 0.000 2.270 166 V HA -0.175 3.904 4.120 -0.068 0.000 0.245 166 V C 2.360 178.568 176.094 0.191 0.000 1.043 166 V CA 1.208 63.588 62.300 0.133 0.000 1.014 166 V CB -0.383 31.486 31.823 0.077 0.000 0.645 166 V HN 0.205 nan 8.190 nan 0.000 0.447 167 I N -0.405 120.271 120.570 0.178 0.000 2.264 167 I HA -0.282 3.847 4.170 -0.068 0.000 0.248 167 I C 2.248 178.475 176.117 0.183 0.000 1.111 167 I CA 1.595 63.011 61.300 0.193 0.000 1.382 167 I CB -0.260 37.882 38.000 0.235 0.000 1.060 167 I HN 0.278 nan 8.210 nan 0.000 0.418 168 L N -0.666 120.663 121.223 0.178 0.000 2.109 168 L HA -0.195 4.104 4.340 -0.068 0.000 0.207 168 L C 2.447 179.437 176.870 0.200 0.000 1.086 168 L CA 0.901 55.838 54.840 0.162 0.000 0.760 168 L CB -0.652 41.488 42.059 0.135 0.000 0.910 168 L HN 0.522 nan 8.230 nan 0.000 0.437 169 W N 2.911 124.264 121.300 0.088 0.000 2.304 169 W HA -0.191 4.416 4.660 -0.087 0.000 0.315 169 W C -0.783 175.792 176.519 0.094 0.000 1.233 169 W CA 1.848 59.262 57.345 0.115 0.000 1.261 169 W CB -1.441 28.073 29.460 0.089 0.000 1.150 169 W HN 0.135 nan 8.180 nan 0.000 0.494 170 P HA -0.174 nan 4.420 nan 0.000 0.216 170 P C 1.656 178.830 177.300 -0.210 0.000 1.150 170 P CA 2.116 65.163 63.100 -0.089 0.000 0.837 170 P CB -0.288 31.427 31.700 0.026 0.000 0.786 171 I N -1.288 119.195 120.570 -0.144 0.000 2.296 171 I HA -0.145 3.984 4.170 -0.068 0.000 0.242 171 I C 2.585 178.576 176.117 -0.210 0.000 1.087 171 I CA 1.158 62.332 61.300 -0.210 0.000 1.393 171 I CB -0.641 37.284 38.000 -0.126 0.000 1.093 171 I HN -0.121 nan 8.210 nan 0.000 0.421 172 Q N -0.069 119.674 119.800 -0.094 0.000 2.083 172 Q HA -0.157 4.142 4.340 -0.068 0.000 0.198 172 Q C 2.415 178.344 176.000 -0.117 0.000 0.969 172 Q CA 1.843 57.651 55.803 0.010 0.000 0.838 172 Q CB -0.104 28.755 28.738 0.202 0.000 0.900 172 Q HN 0.394 nan 8.270 nan 0.000 0.436 173 S N -0.217 115.286 115.700 -0.329 0.000 2.348 173 S HA -0.041 4.388 4.470 -0.068 0.000 0.219 173 S C 1.967 176.330 174.600 -0.395 0.000 1.033 173 S CA 1.128 58.916 58.200 -0.686 0.000 0.974 173 S CB -0.379 61.981 63.200 -1.400 0.000 0.868 173 S HN 0.474 nan 8.310 nan 0.000 0.459 174 G N 1.104 109.645 108.800 -0.433 0.000 2.408 174 G HA2 0.003 3.922 3.960 -0.068 0.000 0.217 174 G HA3 0.003 3.922 3.960 -0.068 0.000 0.217 174 G C 1.370 176.080 174.900 -0.316 0.000 1.150 174 G CA 0.893 45.790 45.100 -0.339 0.000 0.776 174 G HN 0.555 nan 8.290 nan 0.000 0.542 175 I N -0.634 119.762 120.570 -0.290 0.000 3.194 175 I HA 0.171 4.300 4.170 -0.068 0.000 0.271 175 I C 2.497 178.634 176.117 0.034 0.000 1.150 175 I CA 0.126 61.266 61.300 -0.268 0.000 1.440 175 I CB -0.170 37.401 38.000 -0.714 0.000 1.276 175 I HN 0.066 nan 8.210 nan 0.000 0.457 176 L N 0.263 121.502 121.223 0.026 0.000 1.993 176 L HA -0.186 4.113 4.340 -0.068 0.000 0.206 176 L C 2.771 179.863 176.870 0.371 0.000 1.074 176 L CA 1.582 56.632 54.840 0.349 0.000 0.746 176 L CB -0.989 41.167 42.059 0.162 0.000 0.896 176 L HN 0.293 nan 8.230 nan 0.000 0.435 177 H N -0.038 118.987 119.070 -0.075 0.000 2.387 177 H HA -0.223 4.291 4.556 -0.070 0.000 0.299 177 H C 1.870 177.105 175.328 -0.155 0.000 1.090 177 H CA 1.276 57.199 56.048 -0.209 0.000 1.332 177 H CB -0.311 28.985 29.762 -0.777 0.000 1.386 177 H HN 0.219 nan 8.280 nan 0.000 0.516 178 F N -0.069 119.611 119.950 -0.451 0.000 2.236 178 F HA -0.193 4.296 4.527 -0.063 0.000 0.302 178 F C 1.886 177.333 175.800 -0.588 0.000 1.073 178 F CA 1.244 58.675 58.000 -0.949 0.000 1.336 178 F CB -0.456 37.999 39.000 -0.908 0.000 1.040 178 F HN 0.223 nan 8.300 nan 0.000 0.507 179 C N 0.075 119.169 119.300 -0.342 0.000 2.791 179 C HA 0.493 4.912 4.460 -0.068 0.000 0.270 179 C C 1.897 176.608 174.990 -0.464 0.000 1.257 179 C CA 0.575 59.325 59.018 -0.446 0.000 1.699 179 C CB -0.743 26.862 27.740 -0.224 0.000 1.904 179 C HN 0.831 nan 8.230 nan 0.000 0.603 180 G N -0.027 108.592 108.800 -0.301 0.000 2.179 180 G HA2 -0.206 3.713 3.960 -0.068 0.000 0.220 180 G HA3 -0.206 3.713 3.960 -0.068 0.000 0.220 180 G C -0.059 174.861 174.900 0.034 0.000 0.990 180 G CA -0.569 44.425 45.100 -0.176 0.000 0.646 180 G HN 0.316 nan 8.290 nan 0.000 0.517 181 F N 2.023 122.073 119.950 0.166 0.000 2.578 181 F HA 0.376 4.861 4.527 -0.069 0.000 0.376 181 F C 1.328 177.228 175.800 0.167 0.000 1.085 181 F CA 0.290 58.399 58.000 0.182 0.000 1.260 181 F CB 0.598 39.718 39.000 0.201 0.000 1.095 181 F HN 0.165 nan 8.300 nan 0.000 0.573 182 Q N 2.085 122.085 119.800 0.333 0.000 2.297 182 Q HA 0.331 4.631 4.340 -0.068 0.000 0.267 182 Q C -0.886 175.225 176.000 0.185 0.000 1.006 182 Q CA -0.243 55.676 55.803 0.194 0.000 0.896 182 Q CB 1.074 29.860 28.738 0.079 0.000 1.186 182 Q HN 0.383 nan 8.270 nan 0.000 0.392 183 V N 5.633 125.658 119.914 0.185 0.000 2.328 183 V HA 0.276 4.356 4.120 -0.068 0.000 0.278 183 V C -0.046 176.123 176.094 0.125 0.000 1.021 183 V CA -0.514 61.898 62.300 0.186 0.000 0.838 183 V CB 0.660 32.665 31.823 0.303 0.000 0.999 183 V HN 0.650 nan 8.190 nan 0.000 0.447 184 L N 3.403 124.675 121.223 0.081 0.000 2.439 184 L HA 0.419 4.719 4.340 -0.068 0.000 0.261 184 L C 0.790 177.696 176.870 0.060 0.000 1.153 184 L CA -0.670 54.203 54.840 0.055 0.000 0.808 184 L CB 0.513 42.596 42.059 0.041 0.000 1.126 184 L HN 0.581 nan 8.230 nan 0.000 0.460 185 E N 2.720 122.947 120.200 0.045 0.000 2.765 185 E HA -0.045 4.264 4.350 -0.068 0.000 0.256 185 E C -2.161 174.456 176.600 0.028 0.000 0.935 185 E CA -1.115 55.303 56.400 0.032 0.000 0.954 185 E CB -0.238 29.478 29.700 0.027 0.000 0.908 185 E HN 0.282 nan 8.360 nan 0.000 0.500 186 P HA -0.048 nan 4.420 nan 0.000 0.271 186 P C -0.769 176.465 177.300 -0.110 0.000 1.216 186 P CA -0.134 62.937 63.100 -0.048 0.000 0.776 186 P CB 0.708 32.368 31.700 -0.065 0.000 0.881 187 Q N 2.669 122.352 119.800 -0.195 0.000 2.389 187 Q HA 0.301 4.600 4.340 -0.068 0.000 0.244 187 Q C -0.973 174.788 176.000 -0.399 0.000 1.056 187 Q CA 0.157 55.771 55.803 -0.315 0.000 0.908 187 Q CB -0.587 27.765 28.738 -0.644 0.000 1.273 187 Q HN 0.389 nan 8.270 nan 0.000 0.471 188 L N 3.553 124.552 121.223 -0.373 0.000 2.265 188 L HA 0.465 4.764 4.340 -0.068 0.000 0.289 188 L C -0.221 176.320 176.870 -0.549 0.000 1.033 188 L CA -0.529 53.994 54.840 -0.527 0.000 0.814 188 L CB 1.687 43.341 42.059 -0.675 0.000 1.203 188 L HN 0.467 nan 8.230 nan 0.000 0.423 189 T N 2.534 116.807 114.554 -0.468 0.000 2.929 189 T HA 0.365 4.674 4.350 -0.068 0.000 0.331 189 T C -0.371 174.182 174.700 -0.245 0.000 1.120 189 T CA -0.347 61.568 62.100 -0.309 0.000 0.973 189 T CB -0.258 68.492 68.868 -0.196 0.000 1.036 189 T HN 0.095 nan 8.240 nan 0.000 0.502 190 Y N 1.792 122.046 120.300 -0.077 0.000 2.326 190 Y HA 0.215 4.721 4.550 -0.073 0.000 0.333 190 Y C 1.583 177.463 175.900 -0.034 0.000 1.240 190 Y CA -1.038 57.044 58.100 -0.030 0.000 1.365 190 Y CB 0.528 38.997 38.460 0.014 0.000 1.289 190 Y HN 0.821 nan 8.280 nan 0.000 0.548 191 S N 0.082 115.902 115.700 0.200 0.000 3.425 191 S HA -0.282 4.147 4.470 -0.068 0.000 0.377 191 S C 1.074 175.703 174.600 0.048 0.000 0.989 191 S CA 0.595 58.860 58.200 0.109 0.000 1.183 191 S CB -1.931 61.313 63.200 0.075 0.000 0.908 191 S HN 0.654 nan 8.310 nan 0.000 0.472 192 I N 1.719 122.269 120.570 -0.034 0.000 2.657 192 I HA 0.008 4.137 4.170 -0.068 0.000 0.261 192 I C 2.066 178.093 176.117 -0.149 0.000 1.212 192 I CA 1.434 62.622 61.300 -0.187 0.000 1.453 192 I CB -0.889 36.950 38.000 -0.269 0.000 1.092 192 I HN 0.592 nan 8.210 nan 0.000 0.452 193 G N -1.886 106.904 108.800 -0.016 0.000 2.880 193 G HA2 -0.106 3.813 3.960 -0.068 0.000 0.209 193 G HA3 -0.106 3.813 3.960 -0.068 0.000 0.209 193 G C 0.297 175.036 174.900 -0.268 0.000 1.157 193 G CA 0.128 45.185 45.100 -0.072 0.000 0.779 193 G HN 0.550 nan 8.290 nan 0.000 0.539 194 H N -0.397 118.630 119.070 -0.072 0.000 2.779 194 H HA 0.339 4.855 4.556 -0.067 0.000 0.230 194 H C -0.738 174.552 175.328 -0.063 0.000 1.365 194 H CA -0.400 55.614 56.048 -0.056 0.000 1.086 194 H CB 0.588 30.326 29.762 -0.041 0.000 2.038 194 H HN 0.003 nan 8.280 nan 0.000 0.558 195 T N 2.149 116.681 114.554 -0.036 0.000 2.833 195 T HA 0.273 4.582 4.350 -0.068 0.000 0.297 195 T C -2.544 172.116 174.700 -0.068 0.000 1.015 195 T CA -1.538 60.526 62.100 -0.059 0.000 0.963 195 T CB 1.630 70.418 68.868 -0.133 0.000 0.955 195 T HN 0.041 nan 8.240 nan 0.000 0.449 196 P HA 0.044 nan 4.420 nan 0.000 0.264 196 P C 0.705 177.982 177.300 -0.038 0.000 1.173 196 P CA 0.004 63.085 63.100 -0.032 0.000 0.761 196 P CB 0.448 32.138 31.700 -0.016 0.000 0.794 197 A N 2.798 125.599 122.820 -0.031 0.000 2.024 197 A HA -0.239 4.040 4.320 -0.068 0.000 0.220 197 A C 1.937 179.520 177.584 -0.002 0.000 1.164 197 A CA 2.174 54.199 52.037 -0.021 0.000 0.643 197 A CB -1.149 17.843 19.000 -0.014 0.000 0.806 197 A HN 0.615 nan 8.150 nan 0.000 0.451 198 D N -0.610 119.790 120.400 -0.001 0.000 2.149 198 D HA 0.063 4.662 4.640 -0.068 0.000 0.201 198 D C 2.076 178.384 176.300 0.014 0.000 0.972 198 D CA 1.259 55.265 54.000 0.009 0.000 0.835 198 D CB -0.163 40.641 40.800 0.007 0.000 0.966 198 D HN 0.327 nan 8.370 nan 0.000 0.476 199 A N 0.723 123.543 122.820 0.001 0.000 1.883 199 A HA -0.217 4.062 4.320 -0.068 0.000 0.217 199 A C 2.186 179.774 177.584 0.006 0.000 1.186 199 A CA 1.491 53.527 52.037 -0.001 0.000 0.624 199 A CB -0.626 18.363 19.000 -0.018 0.000 0.822 199 A HN 0.231 nan 8.150 nan 0.000 0.444 200 R N -0.636 119.854 120.500 -0.017 0.000 2.200 200 R HA -0.059 4.240 4.340 -0.068 0.000 0.234 200 R C 1.799 178.202 176.300 0.173 0.000 1.127 200 R CA 1.367 57.476 56.100 0.015 0.000 0.989 200 R CB -0.491 29.777 30.300 -0.054 0.000 0.869 200 R HN 0.622 nan 8.270 nan 0.000 0.459 201 I N 0.421 121.055 120.570 0.106 0.000 2.339 201 I HA -0.201 3.929 4.170 -0.068 0.000 0.245 201 I C 2.188 178.361 176.117 0.092 0.000 1.096 201 I CA 0.813 62.174 61.300 0.102 0.000 1.408 201 I CB -0.224 37.813 38.000 0.062 0.000 1.092 201 I HN 0.031 nan 8.210 nan 0.000 0.423 202 Q N 0.765 120.607 119.800 0.070 0.000 2.124 202 Q HA -0.126 4.173 4.340 -0.068 0.000 0.202 202 Q C 2.257 178.308 176.000 0.085 0.000 0.977 202 Q CA 1.617 57.458 55.803 0.063 0.000 0.850 202 Q CB -0.392 28.372 28.738 0.044 0.000 0.901 202 Q HN 0.570 nan 8.270 nan 0.000 0.429 203 I N -0.057 120.575 120.570 0.105 0.000 2.163 203 I HA -0.265 3.864 4.170 -0.068 0.000 0.240 203 I C 2.053 178.284 176.117 0.190 0.000 1.081 203 I CA 0.696 62.077 61.300 0.134 0.000 1.353 203 I CB -0.259 37.816 38.000 0.126 0.000 1.054 203 I HN 0.137 nan 8.210 nan 0.000 0.407 204 L N 0.603 121.961 121.223 0.225 0.000 2.353 204 L HA -0.181 4.118 4.340 -0.068 0.000 0.220 204 L C 2.388 179.342 176.870 0.140 0.000 1.133 204 L CA 1.580 56.522 54.840 0.170 0.000 0.798 204 L CB -0.550 41.563 42.059 0.090 0.000 0.922 204 L HN 0.184 nan 8.230 nan 0.000 0.445 205 E N -0.839 119.430 120.200 0.114 0.000 2.033 205 E HA -0.061 4.248 4.350 -0.068 0.000 0.189 205 E C 2.134 178.785 176.600 0.086 0.000 0.979 205 E CA 1.087 57.533 56.400 0.077 0.000 0.802 205 E CB -0.684 29.050 29.700 0.057 0.000 0.763 205 E HN 0.482 nan 8.360 nan 0.000 0.449 206 G N 1.060 109.927 108.800 0.113 0.000 2.459 206 G HA2 -0.291 3.628 3.960 -0.068 0.000 0.217 206 G HA3 -0.291 3.628 3.960 -0.068 0.000 0.217 206 G C 1.481 176.489 174.900 0.179 0.000 1.183 206 G CA 0.823 45.995 45.100 0.119 0.000 0.776 206 G HN 0.389 nan 8.290 nan 0.000 0.552 207 W N 1.456 122.741 121.300 -0.025 0.000 2.290 207 W HA -0.228 4.394 4.660 -0.064 0.000 0.318 207 W C 2.550 179.031 176.519 -0.063 0.000 1.248 207 W CA 1.707 59.022 57.345 -0.051 0.000 1.263 207 W CB 0.053 29.474 29.460 -0.065 0.000 1.147 207 W HN 0.218 nan 8.180 nan 0.000 0.494 208 K N -0.193 120.169 120.400 -0.064 0.000 2.026 208 K HA -0.209 4.070 4.320 -0.068 0.000 0.208 208 K C 2.116 178.617 176.600 -0.165 0.000 1.048 208 K CA 1.129 57.292 56.287 -0.206 0.000 0.929 208 K CB -0.525 31.913 32.500 -0.102 0.000 0.713 208 K HN -0.112 nan 8.250 nan 0.000 0.439 209 K N 1.563 121.926 120.400 -0.063 0.000 2.063 209 K HA -0.162 4.117 4.320 -0.068 0.000 0.208 209 K C 2.091 178.660 176.600 -0.052 0.000 1.048 209 K CA 1.310 57.574 56.287 -0.038 0.000 0.928 209 K CB -0.217 32.285 32.500 0.003 0.000 0.713 209 K HN 0.074 nan 8.250 nan 0.000 0.442 210 R N 0.581 121.055 120.500 -0.044 0.000 2.105 210 R HA -0.075 4.225 4.340 -0.068 0.000 0.239 210 R C 2.369 178.586 176.300 -0.138 0.000 1.135 210 R CA 1.207 57.283 56.100 -0.039 0.000 0.967 210 R CB -0.206 30.128 30.300 0.058 0.000 0.861 210 R HN 0.136 nan 8.270 nan 0.000 0.442 211 L N 0.426 121.460 121.223 -0.315 0.000 2.093 211 L HA -0.119 4.181 4.340 -0.068 0.000 0.208 211 L C 2.177 178.921 176.870 -0.210 0.000 1.085 211 L CA 1.365 55.960 54.840 -0.409 0.000 0.755 211 L CB -0.597 41.053 42.059 -0.683 0.000 0.904 211 L HN 0.311 nan 8.230 nan 0.000 0.435 212 E N 0.549 120.673 120.200 -0.126 0.000 2.208 212 E HA -0.249 4.060 4.350 -0.068 0.000 0.202 212 E C 1.020 177.668 176.600 0.081 0.000 1.014 212 E CA 1.436 57.833 56.400 -0.006 0.000 0.819 212 E CB -0.130 29.567 29.700 -0.005 0.000 0.735 212 E HN 0.613 nan 8.360 nan 0.000 0.469 213 N N -0.308 118.427 118.700 0.058 0.000 2.197 213 N HA 0.059 4.758 4.740 -0.068 0.000 0.228 213 N C 1.164 176.756 175.510 0.137 0.000 1.212 213 N CA -0.129 52.989 53.050 0.114 0.000 0.883 213 N CB 0.583 39.117 38.487 0.077 0.000 1.107 213 N HN 0.028 nan 8.380 nan 0.000 0.519 214 I N 1.182 121.808 120.570 0.093 0.000 2.113 214 I HA -0.263 3.866 4.170 -0.068 0.000 0.242 214 I C 1.915 178.154 176.117 0.203 0.000 1.064 214 I CA 1.603 62.946 61.300 0.071 0.000 1.320 214 I CB -0.178 37.767 38.000 -0.092 0.000 1.028 214 I HN 0.381 nan 8.210 nan 0.000 0.406 215 W N 1.157 122.585 121.300 0.213 0.000 2.721 215 W HA -0.113 4.508 4.660 -0.066 0.000 0.245 215 W C 0.777 177.389 176.519 0.155 0.000 1.276 215 W CA 0.972 58.468 57.345 0.251 0.000 1.342 215 W CB -0.196 29.500 29.460 0.394 0.000 1.135 215 W HN 0.286 nan 8.180 nan 0.000 0.654 216 D N 0.518 121.074 120.400 0.260 0.000 2.342 216 D HA 0.028 4.628 4.640 -0.068 0.000 0.221 216 D C -0.114 176.227 176.300 0.068 0.000 1.101 216 D CA 0.376 54.473 54.000 0.162 0.000 0.837 216 D CB -0.008 40.890 40.800 0.164 0.000 0.938 216 D HN 0.239 nan 8.370 nan 0.000 0.508 217 E N 0.796 121.013 120.200 0.027 0.000 2.313 217 E HA 0.129 4.438 4.350 -0.068 0.000 0.276 217 E C 0.283 176.874 176.600 -0.016 0.000 1.031 217 E CA -0.108 56.298 56.400 0.011 0.000 0.857 217 E CB 1.373 31.083 29.700 0.016 0.000 1.040 217 E HN -0.121 nan 8.360 nan 0.000 0.408 218 T N 4.024 118.582 114.554 0.007 0.000 2.814 218 T HA 0.193 4.502 4.350 -0.068 0.000 0.297 218 T C -2.015 172.696 174.700 0.019 0.000 0.956 218 T CA -1.663 60.445 62.100 0.013 0.000 1.123 218 T CB 0.533 69.415 68.868 0.024 0.000 0.902 218 T HN 0.220 nan 8.240 nan 0.000 0.528 219 P HA 0.236 nan 4.420 nan 0.000 0.274 219 P C -0.003 177.329 177.300 0.053 0.000 1.256 219 P CA -0.784 62.342 63.100 0.044 0.000 0.795 219 P CB 0.545 32.281 31.700 0.061 0.000 1.038 220 L N 0.334 121.579 121.223 0.037 0.000 2.483 220 L HA 0.013 4.312 4.340 -0.068 0.000 0.277 220 L C 0.487 177.323 176.870 -0.057 0.000 1.248 220 L CA 0.246 55.054 54.840 -0.054 0.000 0.825 220 L CB -0.941 41.017 42.059 -0.168 0.000 1.096 220 L HN 0.335 nan 8.230 nan 0.000 0.512 221 Y N 1.878 122.024 120.300 -0.257 0.000 2.341 221 Y HA 0.495 5.003 4.550 -0.069 0.000 0.340 221 Y C -0.984 174.725 175.900 -0.319 0.000 0.997 221 Y CA -0.723 57.277 58.100 -0.166 0.000 1.149 221 Y CB 0.459 38.880 38.460 -0.066 0.000 1.171 221 Y HN 0.276 nan 8.280 nan 0.000 0.494 222 F N 3.952 123.610 119.950 -0.487 0.000 2.540 222 F HA 0.660 5.143 4.527 -0.074 0.000 0.317 222 F C 0.167 175.675 175.800 -0.485 0.000 1.104 222 F CA -1.191 56.622 58.000 -0.312 0.000 0.913 222 F CB 1.526 40.437 39.000 -0.149 0.000 1.170 222 F HN 0.655 nan 8.300 nan 0.000 0.450 223 A N 4.293 127.110 122.820 -0.006 0.000 2.522 223 A HA 0.387 4.666 4.320 -0.068 0.000 0.256 223 A C -2.372 175.348 177.584 0.227 0.000 1.086 223 A CA -1.099 50.976 52.037 0.063 0.000 0.763 223 A CB -0.828 18.339 19.000 0.277 0.000 1.024 223 A HN 0.432 nan 8.150 nan 0.000 0.502 224 P HA -0.013 nan 4.420 nan 0.000 0.265 224 P C 1.068 178.540 177.300 0.286 0.000 1.187 224 P CA 0.635 63.864 63.100 0.214 0.000 0.766 224 P CB 0.694 32.502 31.700 0.181 0.000 0.820 225 S N 0.933 116.764 115.700 0.219 0.000 2.453 225 S HA -0.140 4.289 4.470 -0.068 0.000 0.231 225 S C 1.789 176.569 174.600 0.300 0.000 1.005 225 S CA 1.090 59.440 58.200 0.250 0.000 0.949 225 S CB -1.231 62.025 63.200 0.092 0.000 0.774 225 S HN 0.511 nan 8.310 nan 0.000 0.510 226 S N 1.271 117.082 115.700 0.185 0.000 2.493 226 S HA 0.043 4.473 4.470 -0.068 0.000 0.243 226 S C 1.332 175.982 174.600 0.084 0.000 0.991 226 S CA 0.535 58.808 58.200 0.122 0.000 0.957 226 S CB -0.589 62.662 63.200 0.086 0.000 0.756 226 S HN 0.386 nan 8.310 nan 0.000 0.521 227 L N 0.350 121.611 121.223 0.063 0.000 2.592 227 L HA 0.513 4.812 4.340 -0.068 0.000 0.227 227 L C -0.441 176.163 176.870 -0.444 0.000 1.127 227 L CA 0.196 54.920 54.840 -0.193 0.000 0.884 227 L CB -0.875 41.004 42.059 -0.300 0.000 1.065 227 L HN 0.277 nan 8.230 nan 0.000 0.457 228 F N -1.390 118.554 119.950 -0.011 0.000 2.522 228 F HA 0.357 4.843 4.527 -0.069 0.000 0.324 228 F C 0.509 176.315 175.800 0.011 0.000 1.077 228 F CA -1.212 56.789 58.000 0.001 0.000 0.944 228 F CB 1.097 40.112 39.000 0.025 0.000 1.175 228 F HN -0.218 nan 8.300 nan 0.000 0.468 229 D N 3.502 123.997 120.400 0.159 0.000 2.393 229 D HA 0.211 4.810 4.640 -0.068 0.000 0.232 229 D C -0.177 176.126 176.300 0.005 0.000 1.192 229 D CA 0.111 54.142 54.000 0.052 0.000 0.882 229 D CB 0.862 41.654 40.800 -0.013 0.000 1.038 229 D HN 0.362 nan 8.370 nan 0.000 0.499 230 L N 3.921 125.164 121.223 0.034 0.000 2.399 230 L HA 0.174 4.473 4.340 -0.068 0.000 0.257 230 L C -0.221 176.489 176.870 -0.266 0.000 1.236 230 L CA -0.426 54.441 54.840 0.046 0.000 1.144 230 L CB -0.929 41.255 42.059 0.209 0.000 1.379 230 L HN 0.239 nan 8.230 nan 0.000 0.414 231 N N -0.744 117.423 118.700 -0.889 0.000 2.598 231 N HA 0.256 4.956 4.740 -0.068 0.000 0.263 231 N C 0.077 174.910 175.510 -1.127 0.000 1.254 231 N CA -0.893 51.685 53.050 -0.786 0.000 0.863 231 N CB 0.508 38.835 38.487 -0.267 0.000 1.586 231 N HN -0.153 nan 8.380 nan 0.000 0.491 232 F N 0.241 119.897 119.950 -0.490 0.000 2.154 232 F HA -0.178 4.308 4.527 -0.068 0.000 0.301 232 F C 2.526 178.224 175.800 -0.171 0.000 1.087 232 F CA 1.679 59.590 58.000 -0.148 0.000 1.274 232 F CB -0.135 38.879 39.000 0.023 0.000 1.009 232 F HN 0.733 nan 8.300 nan 0.000 0.485 233 Q N -0.506 119.298 119.800 0.006 0.000 2.079 233 Q HA -0.134 4.165 4.340 -0.068 0.000 0.200 233 Q C 2.155 178.126 176.000 -0.048 0.000 0.974 233 Q CA 1.528 57.326 55.803 -0.009 0.000 0.840 233 Q CB -0.209 28.518 28.738 -0.017 0.000 0.898 233 Q HN 0.363 nan 8.270 nan 0.000 0.430 234 A N -0.828 121.914 122.820 -0.129 0.000 2.132 234 A HA 0.286 4.565 4.320 -0.068 0.000 0.213 234 A C 1.426 178.967 177.584 -0.071 0.000 1.154 234 A CA 0.807 52.786 52.037 -0.096 0.000 0.753 234 A CB -0.176 18.759 19.000 -0.108 0.000 0.826 234 A HN 0.579 nan 8.150 nan 0.000 0.469 235 G N -1.498 107.225 108.800 -0.129 0.000 2.147 235 G HA2 -0.223 3.696 3.960 -0.068 0.000 0.244 235 G HA3 -0.223 3.696 3.960 -0.068 0.000 0.244 235 G C 0.299 175.319 174.900 0.200 0.000 1.005 235 G CA -0.192 44.946 45.100 0.062 0.000 0.713 235 G HN 0.942 nan 8.290 nan 0.000 0.515 236 F N -2.272 117.711 119.950 0.055 0.000 2.943 236 F HA -0.222 4.266 4.527 -0.067 0.000 0.258 236 F C 1.207 177.102 175.800 0.159 0.000 0.995 236 F CA 1.071 59.117 58.000 0.075 0.000 0.896 236 F CB -1.802 37.204 39.000 0.010 0.000 0.821 236 F HN 0.418 nan 8.300 nan 0.000 0.828 237 L N -0.784 120.591 121.223 0.253 0.000 2.397 237 L HA 0.571 4.870 4.340 -0.068 0.000 0.266 237 L C 0.842 177.830 176.870 0.198 0.000 1.040 237 L CA -1.411 53.577 54.840 0.247 0.000 0.800 237 L CB 0.743 42.876 42.059 0.124 0.000 1.324 237 L HN 0.057 nan 8.230 nan 0.000 0.469 238 M N 0.948 120.550 119.600 0.004 0.000 2.217 238 M HA 0.119 4.558 4.480 -0.068 0.000 0.352 238 M C -0.147 176.068 176.300 -0.142 0.000 1.376 238 M CA 0.048 55.181 55.300 -0.279 0.000 1.107 238 M CB 0.372 32.760 32.600 -0.354 0.000 1.723 238 M HN 0.329 nan 8.290 nan 0.000 0.461 239 K N 2.602 122.915 120.400 -0.144 0.000 2.586 239 K HA -0.160 4.119 4.320 -0.068 0.000 0.280 239 K C 0.898 177.450 176.600 -0.080 0.000 0.972 239 K CA 0.360 56.597 56.287 -0.085 0.000 1.040 239 K CB 0.387 32.841 32.500 -0.077 0.000 0.870 239 K HN 0.573 nan 8.250 nan 0.000 0.497 240 K N 3.304 123.674 120.400 -0.050 0.000 2.103 240 K HA -0.241 4.038 4.320 -0.068 0.000 0.207 240 K C 1.020 177.594 176.600 -0.042 0.000 1.048 240 K CA 1.946 58.209 56.287 -0.040 0.000 0.930 240 K CB 0.129 32.614 32.500 -0.026 0.000 0.716 240 K HN 0.562 nan 8.250 nan 0.000 0.444 241 E N 0.311 120.486 120.200 -0.040 0.000 2.065 241 E HA -0.238 4.072 4.350 -0.068 0.000 0.201 241 E C 2.022 178.595 176.600 -0.045 0.000 1.016 241 E CA 2.037 58.416 56.400 -0.036 0.000 0.818 241 E CB -0.322 29.359 29.700 -0.032 0.000 0.749 241 E HN 0.094 nan 8.360 nan 0.000 0.453 242 V N 1.562 121.435 119.914 -0.069 0.000 2.237 242 V HA -0.315 3.765 4.120 -0.068 0.000 0.245 242 V C 2.377 178.426 176.094 -0.075 0.000 1.046 242 V CA 2.259 64.508 62.300 -0.085 0.000 1.007 242 V CB -0.867 30.865 31.823 -0.152 0.000 0.638 242 V HN 0.285 nan 8.190 nan 0.000 0.445 243 Q N -0.206 119.544 119.800 -0.082 0.000 2.133 243 Q HA -0.281 4.018 4.340 -0.068 0.000 0.208 243 Q C 2.015 177.993 176.000 -0.037 0.000 0.991 243 Q CA 1.947 57.714 55.803 -0.061 0.000 0.867 243 Q CB -0.412 28.294 28.738 -0.053 0.000 0.911 243 Q HN 0.646 nan 8.270 nan 0.000 0.417 244 D N 0.842 121.223 120.400 -0.032 0.000 2.084 244 D HA -0.125 4.474 4.640 -0.068 0.000 0.196 244 D C 1.733 178.023 176.300 -0.018 0.000 0.985 244 D CA 1.014 55.001 54.000 -0.022 0.000 0.826 244 D CB -0.105 40.684 40.800 -0.019 0.000 0.978 244 D HN 0.302 nan 8.370 nan 0.000 0.456 245 E N 0.528 120.717 120.200 -0.019 0.000 2.187 245 E HA -0.185 4.125 4.350 -0.068 0.000 0.199 245 E C 1.809 178.404 176.600 -0.008 0.000 1.004 245 E CA 0.918 57.310 56.400 -0.012 0.000 0.813 245 E CB 0.107 29.799 29.700 -0.012 0.000 0.736 245 E HN 0.291 nan 8.360 nan 0.000 0.468 246 E N 0.248 120.441 120.200 -0.012 0.000 2.385 246 E HA -0.049 4.260 4.350 -0.068 0.000 0.194 246 E C 1.603 178.201 176.600 -0.004 0.000 1.013 246 E CA 0.235 56.633 56.400 -0.003 0.000 0.866 246 E CB 0.078 29.774 29.700 -0.006 0.000 0.832 246 E HN 0.198 nan 8.360 nan 0.000 0.500 247 K N 1.525 121.919 120.400 -0.010 0.000 2.211 247 K HA -0.133 4.146 4.320 -0.068 0.000 0.204 247 K C 1.323 177.915 176.600 -0.013 0.000 1.047 247 K CA 1.422 57.702 56.287 -0.011 0.000 0.935 247 K CB 0.044 32.537 32.500 -0.012 0.000 0.728 247 K HN 0.089 nan 8.250 nan 0.000 0.452 248 N N 0.259 118.951 118.700 -0.014 0.000 2.203 248 N HA 0.003 4.702 4.740 -0.068 0.000 0.207 248 N C -0.436 175.058 175.510 -0.026 0.000 1.130 248 N CA -0.022 53.016 53.050 -0.020 0.000 0.861 248 N CB 0.316 38.793 38.487 -0.017 0.000 1.005 248 N HN -0.065 nan 8.380 nan 0.000 0.507 249 K N 0.285 120.673 120.400 -0.019 0.000 2.126 249 K HA 0.177 4.456 4.320 -0.068 0.000 0.257 249 K C 0.547 177.104 176.600 -0.071 0.000 1.007 249 K CA -0.481 55.794 56.287 -0.020 0.000 0.928 249 K CB 1.422 33.935 32.500 0.021 0.000 1.013 249 K HN -0.179 nan 8.250 nan 0.000 0.473 250 K N 0.567 120.882 120.400 -0.143 0.000 2.098 250 K HA 0.107 4.386 4.320 -0.068 0.000 0.203 250 K C -0.172 176.123 176.600 -0.509 0.000 1.051 250 K CA 1.132 57.185 56.287 -0.390 0.000 0.957 250 K CB 0.201 32.332 32.500 -0.616 0.000 0.738 250 K HN 0.326 nan 8.250 nan 0.000 0.447 251 F N -0.830 119.129 119.950 0.016 0.000 2.541 251 F HA 0.504 4.989 4.527 -0.071 0.000 0.331 251 F C 1.181 177.006 175.800 0.042 0.000 1.057 251 F CA -1.235 56.781 58.000 0.027 0.000 0.975 251 F CB 0.707 39.720 39.000 0.022 0.000 1.246 251 F HN -0.071 nan 8.300 nan 0.000 0.484 252 G N 0.102 109.066 108.800 0.273 0.000 2.611 252 G HA2 0.341 4.261 3.960 -0.068 0.000 0.273 252 G HA3 0.341 4.261 3.960 -0.068 0.000 0.273 252 G C 0.271 175.297 174.900 0.209 0.000 1.305 252 G CA -0.459 44.761 45.100 0.200 0.000 1.010 252 G HN 0.524 nan 8.290 nan 0.000 0.509 253 L N -0.610 120.743 121.223 0.218 0.000 2.375 253 L HA 0.297 4.596 4.340 -0.068 0.000 0.215 253 L C 1.352 178.433 176.870 0.352 0.000 1.108 253 L CA 0.958 55.987 54.840 0.314 0.000 0.830 253 L CB -0.280 41.994 42.059 0.358 0.000 0.959 253 L HN 0.476 nan 8.230 nan 0.000 0.457 254 S N -2.906 112.922 115.700 0.214 0.000 2.636 254 S HA 0.402 4.831 4.470 -0.068 0.000 0.268 254 S C 0.639 175.169 174.600 -0.116 0.000 1.159 254 S CA -0.406 57.848 58.200 0.090 0.000 0.815 254 S CB 0.802 64.083 63.200 0.134 0.000 1.130 254 S HN -0.271 nan 8.310 nan 0.000 0.471 255 V N 2.003 121.726 119.914 -0.318 0.000 2.358 255 V HA 0.042 4.121 4.120 -0.068 0.000 0.246 255 V C 2.524 178.151 176.094 -0.778 0.000 1.047 255 V CA 2.612 64.651 62.300 -0.436 0.000 1.035 255 V CB -1.143 30.478 31.823 -0.337 0.000 0.658 255 V HN 0.946 nan 8.190 nan 0.000 0.452 256 G N -0.755 106.970 108.800 -1.792 0.000 2.394 256 G HA2 -0.144 3.775 3.960 -0.068 0.000 0.215 256 G HA3 -0.144 3.775 3.960 -0.068 0.000 0.215 256 G C 0.860 175.315 174.900 -0.742 0.000 1.165 256 G CA 0.250 44.435 45.100 -1.526 0.000 0.784 256 G HN 0.621 nan 8.290 nan 0.000 0.535 257 H N 0.701 119.595 119.070 -0.293 0.000 2.588 257 H HA 0.210 4.729 4.556 -0.062 0.000 0.223 257 H C 0.964 176.222 175.328 -0.117 0.000 1.804 257 H CA 0.075 56.039 56.048 -0.139 0.000 1.269 257 H CB -0.302 29.495 29.762 0.059 0.000 1.670 257 H HN 0.716 nan 8.280 nan 0.000 0.539 258 H N -0.757 118.301 119.070 -0.021 0.000 2.548 258 H HA 0.103 4.618 4.556 -0.068 0.000 0.268 258 H C 1.204 176.557 175.328 0.041 0.000 0.975 258 H CA -0.137 55.911 56.048 0.000 0.000 1.195 258 H CB 0.123 29.854 29.762 -0.052 0.000 1.397 258 H HN 0.280 nan 8.280 nan 0.000 0.572 259 L N 0.162 121.298 121.223 -0.144 0.000 3.976 259 L HA -0.297 4.002 4.340 -0.068 0.000 0.418 259 L C 1.511 178.421 176.870 0.068 0.000 1.177 259 L CA 0.712 55.529 54.840 -0.038 0.000 0.968 259 L CB -1.887 40.185 42.059 0.021 0.000 1.933 259 L HN 0.866 nan 8.230 nan 0.000 0.976 260 G N -1.196 107.757 108.800 0.254 0.000 2.162 260 G HA2 -0.309 3.610 3.960 -0.068 0.000 0.260 260 G HA3 -0.309 3.610 3.960 -0.068 0.000 0.260 260 G C 0.571 175.568 174.900 0.162 0.000 0.976 260 G CA 1.095 46.349 45.100 0.256 0.000 0.655 260 G HN 0.508 nan 8.290 nan 0.000 0.533 261 K N -0.161 120.341 120.400 0.168 0.000 2.836 261 K HA 0.640 4.919 4.320 -0.068 0.000 0.300 261 K C 0.493 177.152 176.600 0.098 0.000 1.004 261 K CA -0.300 56.041 56.287 0.089 0.000 1.140 261 K CB 0.373 32.915 32.500 0.069 0.000 1.458 261 K HN 0.097 nan 8.250 nan 0.000 0.550 262 S N 0.606 116.368 115.700 0.103 0.000 2.554 262 S HA 0.327 4.757 4.470 -0.068 0.000 0.278 262 S C 0.020 174.808 174.600 0.313 0.000 1.242 262 S CA -0.661 57.654 58.200 0.191 0.000 1.051 262 S CB 0.363 63.700 63.200 0.227 0.000 0.986 262 S HN 0.251 nan 8.310 nan 0.000 0.502 263 I N 4.352 125.029 120.570 0.180 0.000 2.452 263 I HA 0.185 4.314 4.170 -0.068 0.000 0.287 263 I C -2.089 174.048 176.117 0.033 0.000 1.079 263 I CA -1.993 59.367 61.300 0.101 0.000 1.387 263 I CB 0.232 38.239 38.000 0.013 0.000 1.404 263 I HN 0.333 nan 8.210 nan 0.000 0.522 264 P HA -0.001 nan 4.420 nan 0.000 0.262 264 P C -0.221 176.968 177.300 -0.185 0.000 1.199 264 P CA -0.078 62.856 63.100 -0.276 0.000 0.763 264 P CB 0.017 31.623 31.700 -0.157 0.000 0.790 265 T N 3.967 118.380 114.554 -0.236 0.000 2.830 265 T HA -0.124 4.185 4.350 -0.068 0.000 0.282 265 T C 0.517 175.171 174.700 -0.077 0.000 1.024 265 T CA 0.567 62.592 62.100 -0.126 0.000 1.144 265 T CB -0.564 68.226 68.868 -0.130 0.000 1.035 265 T HN 0.551 nan 8.240 nan 0.000 0.507 266 D N 1.948 122.328 120.400 -0.032 0.000 2.706 266 D HA -0.203 4.396 4.640 -0.068 0.000 0.230 266 D C 1.113 177.403 176.300 -0.015 0.000 1.184 266 D CA 0.652 54.647 54.000 -0.008 0.000 0.628 266 D CB -0.917 39.882 40.800 -0.001 0.000 1.019 266 D HN 0.738 nan 8.370 nan 0.000 0.415 267 N N 0.212 118.903 118.700 -0.015 0.000 2.223 267 N HA -0.195 4.504 4.740 -0.068 0.000 0.185 267 N C 1.368 176.862 175.510 -0.027 0.000 1.016 267 N CA 1.350 54.395 53.050 -0.008 0.000 0.863 267 N CB 0.216 38.710 38.487 0.012 0.000 0.983 267 N HN 0.129 nan 8.380 nan 0.000 0.429 268 Q N -0.735 119.073 119.800 0.013 0.000 2.356 268 Q HA 0.267 4.566 4.340 -0.068 0.000 0.205 268 Q C 1.289 177.301 176.000 0.019 0.000 0.901 268 Q CA 0.275 56.094 55.803 0.026 0.000 0.938 268 Q CB 0.696 29.510 28.738 0.126 0.000 1.081 268 Q HN 0.565 nan 8.270 nan 0.000 0.517 269 I N -1.182 119.396 120.570 0.013 0.000 3.718 269 I HA 0.074 4.204 4.170 -0.068 0.000 0.297 269 I C 0.640 176.759 176.117 0.004 0.000 1.220 269 I CA 0.308 61.614 61.300 0.012 0.000 1.381 269 I CB 0.481 38.497 38.000 0.027 0.000 1.238 269 I HN -0.172 nan 8.210 nan 0.000 0.448 270 K N 1.157 121.556 120.400 -0.002 0.000 2.331 270 K HA 0.817 5.097 4.320 -0.068 0.000 0.238 270 K C -0.747 175.848 176.600 -0.008 0.000 1.058 270 K CA -0.572 55.713 56.287 -0.003 0.000 0.871 270 K CB 2.315 34.812 32.500 -0.005 0.000 1.292 270 K HN 0.000 nan 8.250 nan 0.000 0.470 271 A N 0.000 122.817 122.820 -0.006 0.000 2.254 271 A HA 0.000 4.279 4.320 -0.068 0.000 0.244 271 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 271 A CB 0.000 19.006 19.000 0.010 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486